1-({1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 641315
• 分子式: C15H16F3N5O2
• 平均质量: 355.3150496
• 单一同位素质量: 355.12560944
• SMILES: c1(nnn(c1)CC1CN(c2c(C(F)(F)F)cccn2)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C15H16F3N5O2/c16-15(17,18)11-4-1-5-19-13(11)22-6-2-3-10(7-22)8-23-9-12(14(24)25)20-21-23/h1,4-5,9-10H,2-3,6-8H2,(H,24,25)
• InChIKey: ACNDAOXXPRZKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-({1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.023082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.79157573
• LogD (pH = 7.4): -0.50827974
• Log P: 1.0939926
• 摩尔折射率: 95.0017 cm^3
• 极化性: 30.027365 Å^3
• 极化表面积: 84.14 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: 2.44
• LOG S: -3.88
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4