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

• ChemBase编号: 485957
• 分子式: C17H18F2N4O4
• 平均质量: 380.3460264
• 单一同位素质量: 380.12961152
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)C(=O)O)CCC2)c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C17H18F2N4O4/c1-27-15-12(18)5-4-11(14(15)19)16(24)22-6-2-3-10(7-22)8-23-9-13(17(25)26)20-21-23/h4-5,9-10H,2-3,6-8H2,1H3,(H,25,26)
• InChIKey: TYNOJXZQDSWICU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0245712
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6389124
• LogD (pH = 7.4): -1.670202
• Log P: 1.8014282
• 摩尔折射率: 102.2106 cm^3
• 极化性: 33.52802 Å^3
• 极化表面积: 97.55 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.11
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5