1-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 723025
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: O=C(c1nnn(c1C)Cc1ccccc1)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C17H20N4O4/c1-12-14(18-19-21(12)11-13-5-3-2-4-6-13)15(22)20-9-7-17(25,8-10-20)16(23)24/h2-6,25H,7-11H2,1H3,(H,23,24)
• InChIKey: UIQHAVSNMWELBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-benzyl-5-methyl-1,2,3-triazole-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-[(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.130518
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6900889
• LogD (pH = 7.4): -2.8046072
• Log P: 0.65229726
• 摩尔折射率: 101.4292 cm^3
• 极化性: 33.771877 Å^3
• 极化表面积: 108.55 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: 6
• 质子供体: 2
• Log P: -1.15
• LOG S: -2.04
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 4