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

• ChemBase编号: 643371
• 分子式: C20H25F2N5O
• 平均质量: 389.4422064
• 单一同位素质量: 389.20271689
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2)F)F)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1ccc(c(c1)F)F)NC1CCCC1
• InChI: InChI=1S/C20H25F2N5O/c21-17-8-7-14(10-18(17)22)11-26-9-3-6-16(12-26)27-13-19(24-25-27)20(28)23-15-4-1-2-5-15/h7-8,10,13,15-16H,1-6,9,11-12H2,(H,23,28)
• InChIKey: BEEPHVBZCMCPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-{1-[(3,4-difluorophenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-{1-[(3,4-difluorophenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-[1-(3,4-difluorobenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.834021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.763858
• LogD (pH = 7.4): 3.166246
• Log P: 3.3291845
• 摩尔折射率: 113.6104 cm^3
• 极化性: 38.345287 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.2
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5