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1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-(2-methylphenoxymethyl)piperidine
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ChemBase ID:
320465
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Molecular Formular:
C23H25ClN4O2
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Molecular Mass:
424.9232
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Monoisotopic Mass:
424.16660374
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SMILES and InChIs
SMILES:
c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CC(COc2c(C)cccc2)CCC1
Canonical SMILES:
Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCCC(C1)COc1ccccc1C
InChI:
InChI=1S/C23H25ClN4O2/c1-17-5-2-3-7-22(17)30-16-19-6-4-12-27(13-19)23(29)21-15-28(26-25-21)14-18-8-10-20(24)11-9-18/h2-3,5,7-11,15,19H,4,6,12-14,16H2,1H3
InChIKey:
RLJAYVKUURQICM-UHFFFAOYSA-N
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Cite this record
CBID:320465 http://www.chembase.cn/molecule-320465.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-(2-methylphenoxymethyl)piperidine
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IUPAC Traditional name
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1-{1-[(4-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-3-(2-methylphenoxymethyl)piperidine
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Synonyms
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1-{[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-[(2-methylphenoxy)methyl]piperidine
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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)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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4.7003803
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LogD (pH = 7.4)
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4.700381
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Log P
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4.700381
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Molar Refractivity
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128.9802 cm3
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Polarizability
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44.68707 Å3
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Polar Surface Area
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60.25 Å2
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Rotatable Bonds
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6
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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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0
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Log P
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3.92
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LOG S
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-6.46
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Polar Surface Area
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60.25 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