N-(2-chlorophenyl)-3-{[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

• ChemBase ID: 600172
• Molecular Formular: C18H24ClN5O2
• Molecular Mass: 377.86846
• Monoisotopic Mass: 377.16185271
• SMILES: n1nc(cn1CC1CN(C(=O)Nc2c(Cl)cccc2)CCC1)CCCO
• Canonical SMILES: OCCCc1nnn(c1)CC1CCCN(C1)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C18H24ClN5O2/c19-16-7-1-2-8-17(16)20-18(26)23-9-3-5-14(11-23)12-24-13-15(21-22-24)6-4-10-25/h1-2,7-8,13-14,25H,3-6,9-12H2,(H,20,26)
• InChIKey: JMLFVDKCEAHRGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-3-{[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-chlorophenyl)-3-{[4-(3-hydroxypropyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• Synonyms: N-(2-chlorophenyl)-3-{[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.068363
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1276228
• LogD (pH = 7.4): 2.1276188
• Log P: 2.1276276
• Molar Refractivity: 113.4446 cm^3
• Polarizability: 38.34599 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.41
• LOG S: -2.31
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6