5-[4-(hydroxymethyl)piperidin-1-yl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 552649
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)CO)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCC(CC1)CO)C(=O)O
• InChI: InChI=1S/C17H27N3O3/c1-2-7-20-15-4-3-13(10-14(15)16(18-20)17(22)23)19-8-5-12(11-21)6-9-19/h12-13,21H,2-11H2,1H3,(H,22,23)
• InChIKey: LWSYIQNCQGOXPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9118326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0906066
• LogD (pH = 7.4): -1.1012342
• Log P: -1.0902948
• 摩尔折射率: 100.5705 cm^3
• 极化性: 33.894367 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.58
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5