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

• ChemBase ID: 833562
• Molecular Formular: C20H25F2N5O
• Molecular Mass: 389.4422064
• Monoisotopic Mass: 389.20271689
• SMILES: c1(nnn(c1)C1CN(Cc2c(F)cccc2F)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1c(F)cccc1F)NC1CCCC1
• InChI: InChI=1S/C20H25F2N5O/c21-17-8-3-9-18(22)16(17)12-26-10-4-7-15(11-26)27-13-19(24-25-27)20(28)23-14-5-1-2-6-14/h3,8-9,13-15H,1-2,4-7,10-12H2,(H,23,28)
• InChIKey: MNAMZNTXYNRXHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopentyl-1-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopentyl-1-[1-(2,6-difluorobenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0913532
• LogD (pH = 7.4): 3.2477717
• Log P: 3.3291845
• Molar Refractivity: 113.6104 cm^3
• Polarizability: 38.347103 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.93
• LOG S: -4.97
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5