N-(2-chloro-6-methylphenyl)-4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 368764
• Molecular Formular: C17H22ClN5O2
• Molecular Mass: 363.84188
• Monoisotopic Mass: 363.14620265
• SMILES: n1nc(cn1C1CCN(C(=O)Nc2c(Cl)cccc2C)CC1)C(O)C
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)C(=O)Nc1c(C)cccc1Cl)O
• InChI: InChI=1S/C17H22ClN5O2/c1-11-4-3-5-14(18)16(11)19-17(25)22-8-6-13(7-9-22)23-10-15(12(2)24)20-21-23/h3-5,10,12-13,24H,6-9H2,1-2H3,(H,19,25)
• InChIKey: ZPEYLDANBLFJMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-6-methylphenyl)-4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-chloro-6-methylphenyl)-4-[4-(1-hydroxyethyl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-(2-chloro-6-methylphenyl)-4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.146205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1819808
• LogD (pH = 7.4): 2.1819744
• Log P: 2.1819818
• Molar Refractivity: 108.8061 cm^3
• Polarizability: 36.50974 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.34
• LOG S: -2.87
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 3