1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 433576
• Molecular Formular: C18H23ClFN5O2
• Molecular Mass: 395.8589232
• Monoisotopic Mass: 395.1524309
• SMILES: c1(nnn(c1)C1CN(Cc2c(F)cccc2Cl)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H23ClFN5O2/c19-15-5-1-6-16(20)14(15)11-24-8-2-4-13(10-24)25-12-17(22-23-25)18(27)21-7-3-9-26/h1,5-6,12-13,26H,2-4,7-11H2,(H,21,27)
• InChIKey: QPMPWGXTQNWAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-N-(3-hydroxypropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(2-chloro-6-fluorobenzyl)-3-piperidinyl]-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.72202
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.54872894
• LogD (pH = 7.4): 1.7207155
• Log P: 1.8056833
• Molar Refractivity: 112.9433 cm^3
• Polarizability: 38.261116 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.92
• LOG S: -3.95
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7