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N-[2-(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]acetamide
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ChemBase ID:
360191
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Molecular Formular:
C21H30N4O3
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Molecular Mass:
386.4879
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Monoisotopic Mass:
386.23179084
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SMILES and InChIs
SMILES:
c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN1C(CCNC(=O)C)CCCC1
Canonical SMILES:
COc1cc(OC)ccc1c1n[nH]cc1CN1CCCCC1CCNC(=O)C
InChI:
InChI=1S/C21H30N4O3/c1-15(26)22-10-9-17-6-4-5-11-25(17)14-16-13-23-24-21(16)19-8-7-18(27-2)12-20(19)28-3/h7-8,12-13,17H,4-6,9-11,14H2,1-3H3,(H,22,26)(H,23,24)
InChIKey:
WUAYRCCYALLVTC-UHFFFAOYSA-N
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Cite this record
CBID:360191 http://www.chembase.cn/molecule-360191.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]acetamide
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IUPAC Traditional name
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N-[2-(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]acetamide
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Synonyms
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N-[2-(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-piperidinyl)ethyl]acetamide
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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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14.290438
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-1.1042225
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LogD (pH = 7.4)
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0.5979872
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Log P
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1.9285154
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Molar Refractivity
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110.0499 cm3
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Polarizability
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43.53986 Å3
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Polar Surface Area
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79.48 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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5
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H Donor
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2
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Log P
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1.98
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LOG S
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-2.64
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Polar Surface Area
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79.48 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