1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 861564
• Molecular Formular: C18H22ClN5O2
• Molecular Mass: 375.85258
• Monoisotopic Mass: 375.14620265
• SMILES: c1(nnn(c1)C1CCN(Cc2c(ccc(c2)Cl)O)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1cc(Cl)ccc1O)NC1CC1
• InChI: InChI=1S/C18H22ClN5O2/c19-13-1-4-17(25)12(9-13)10-23-7-5-15(6-8-23)24-11-16(21-22-24)18(26)20-14-2-3-14/h1,4,9,11,14-15,25H,2-3,5-8,10H2,(H,20,26)
• InChIKey: DAEQFAWPQKQVLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-cyclopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(5-chloro-2-hydroxybenzyl)-4-piperidinyl]-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6629095
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.69335175
• LogD (pH = 7.4): 0.94356674
• Log P: 1.1946188
• Molar Refractivity: 110.9821 cm^3
• Polarizability: 37.778313 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.25
• LOG S: -4.47
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 5