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

• ChemBase编号: 833562
• 分子式: C20H25F2N5O
• 平均质量: 389.4422064
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-[1-(2,6-difluorobenzyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.834017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0913532
• LogD (pH = 7.4): 3.2477717
• Log P: 3.3291845
• 摩尔折射率: 113.6104 cm^3
• 极化性: 38.347103 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: 2.93
• LOG S: -4.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5