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N-(1-{1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
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ChemBase ID:
420082
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Molecular Formular:
C25H30N4O3
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Molecular Mass:
434.5307
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Monoisotopic Mass:
434.23179084
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SMILES and InChIs
SMILES:
c1(n(ncc1)C1CCN(Cc2cc(c(cc2)OC)OC)CC1)NC(=O)Cc1ccccc1
Canonical SMILES:
COc1cc(ccc1OC)CN1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1
InChI:
InChI=1S/C25H30N4O3/c1-31-22-9-8-20(16-23(22)32-2)18-28-14-11-21(12-15-28)29-24(10-13-26-29)27-25(30)17-19-6-4-3-5-7-19/h3-10,13,16,21H,11-12,14-15,17-18H2,1-2H3,(H,27,30)
InChIKey:
LVISYMQHWKRDQW-UHFFFAOYSA-N
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Cite this record
CBID:420082 http://www.chembase.cn/molecule-420082.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(1-{1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
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IUPAC Traditional name
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N-(2-{1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
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Synonyms
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N-{1-[1-(3,4-dimethoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-phenylacetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.409969
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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0.49763092
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LogD (pH = 7.4)
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2.2653167
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Log P
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2.9983838
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Molar Refractivity
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136.7897 cm3
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Polarizability
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48.0048 Å3
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Polar Surface Area
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68.62 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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2.73
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LOG S
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-5.37
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Polar Surface Area
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68.62 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent