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

• ChemBase编号: 656296
• 分子式: C21H26F3N5O
• 平均质量: 421.4592496
• 单一同位素质量: 421.20894514
• SMILES: c1(nnn(c1)CCC1N(Cc2c(C(F)(F)F)cccc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1Cc1ccccc1C(F)(F)F)NC1CC1
• InChI: InChI=1S/C21H26F3N5O/c22-21(23,24)18-7-2-1-5-15(18)13-28-11-4-3-6-17(28)10-12-29-14-19(26-27-29)20(30)25-16-8-9-16/h1-2,5,7,14,16-17H,3-4,6,8-13H2,(H,25,30)
• InChIKey: FLDOVAQUPFADFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78799206
• LogD (pH = 7.4): 2.5574455
• Log P: 3.5370202
• 摩尔折射率: 119.4157 cm^3
• 极化性: 40.021084 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.21
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7