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

• ChemBase编号: 851061
• 分子式: C16H17F2N5O3
• 平均质量: 365.3346864
• 单一同位素质量: 365.12994587
• SMILES: c1(nnn(c1)CC1CN(C(=O)Nc2cc(c(cc2)F)F)CCC1)C(=O)O
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C(=O)O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H17F2N5O3/c17-12-4-3-11(6-13(12)18)19-16(26)22-5-1-2-10(7-22)8-23-9-14(15(24)25)20-21-23/h3-4,6,9-10H,1-2,5,7-8H2,(H,19,26)(H,24,25)
• InChIKey: RESAEFYXFKOQHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.024558
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4277165
• LogD (pH = 7.4): -1.4590069
• Log P: 2.012624
• 摩尔折射率: 100.2087 cm^3
• 极化性: 32.318295 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.02
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4