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

• ChemBase编号: 613846
• 分子式: C21H26F3N5O2
• 平均质量: 437.4586496
• 单一同位素质量: 437.20385976
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(OC(F)(F)F)cc2)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)OC(F)(F)F)NC1CCCC1
• InChI: InChI=1S/C21H26F3N5O2/c22-21(23,24)31-18-9-7-15(8-10-18)12-28-11-3-6-17(13-28)29-14-19(26-27-29)20(30)25-16-4-1-2-5-16/h7-10,14,16-17H,1-6,11-13H2,(H,25,30)
• InChIKey: CDWJCWCSWDMMFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.83407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0658092
• LogD (pH = 7.4): 3.8221972
• Log P: 4.474892
• 摩尔折射率: 116.2479 cm^3
• 极化性: 40.775105 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.64
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6