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

• ChemBase编号: 787549
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(nnn(c1)CC1CN(C(=O)OCc2ccccc2)CCC1)C(=O)O
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C17H20N4O4/c22-16(23)15-11-21(19-18-15)10-14-7-4-8-20(9-14)17(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,11,14H,4,7-10,12H2,(H,22,23)
• InChIKey: KQVBQZTYCLPTMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0245562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2770551
• LogD (pH = 7.4): -1.3083447
• Log P: 2.1632855
• 摩尔折射率: 100.8803 cm^3
• 极化性: 34.172943 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.21
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6