4-hydroxy-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 666128
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: n1[nH]c2c(c1CCC(=O)N1CCC(C(=O)O)(CC1)O)CCCC2
• Canonical SMILES: O=C(N1CCC(CC1)(O)C(=O)O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H23N3O4/c20-14(19-9-7-16(23,8-10-19)15(21)22)6-5-13-11-3-1-2-4-12(11)17-18-13/h23H,1-10H2,(H,17,18)(H,21,22)
• InChIKey: IGGPXTRRYBWJRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4926221
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9241201
• LogD (pH = 7.4): -3.2747335
• Log P: -0.08801899
• 摩尔折射率: 84.2082 cm^3
• 极化性: 31.895859 Å^3
• 极化表面积: 106.52 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: 3
• Log P: 0.45
• LOG S: -1.93
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 4