5-(4-hydroxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 566971
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)O)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCC(CC1)O)C(=O)O
• InChI: InChI=1S/C16H25N3O3/c1-2-7-19-14-4-3-11(18-8-5-12(20)6-9-18)10-13(14)15(17-19)16(21)22/h11-12,20H,2-10H2,1H3,(H,21,22)
• InChIKey: FUWKGMBTWFQYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-hydroxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-(4-hydroxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-(4-hydroxypiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.906594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5509508
• LogD (pH = 7.4): -1.5714139
• Log P: -1.5509317
• 摩尔折射率: 95.7525 cm^3
• 极化性: 32.060177 Å^3
• 极化表面积: 78.59 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: 0.54
• LOG S: -1.9
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4