1-(piperidin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 559393
• 分子式: C11H16F3N5O
• 平均质量: 291.2728496
• 单一同位素质量: 291.13069482
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCC(F)(F)F
• InChI: InChI=1S/C11H16F3N5O/c12-11(13,14)7-16-10(20)9-6-19(18-17-9)5-8-2-1-3-15-4-8/h6,8,15H,1-5,7H2,(H,16,20)
• InChIKey: FNXNYXDXTUMDGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(piperidin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(piperidin-3-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.639774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6495821
• LogD (pH = 7.4): -2.1776037
• Log P: 0.41649792
• 摩尔折射率: 77.2472 cm^3
• 极化性: 24.09279 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -2.84
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4