1-{[3-(3-carboxyphenyl)piperidin-1-yl]sulfonyl}piperidine-4-carboxylic acid

• ChemBase编号: 764897
• 分子式: C18H24N2O6S
• 平均质量: 396.45796
• 单一同位素质量: 396.1355075
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H24N2O6S/c21-17(22)13-6-9-19(10-7-13)27(25,26)20-8-2-5-16(12-20)14-3-1-4-15(11-14)18(23)24/h1,3-4,11,13,16H,2,5-10,12H2,(H,21,22)(H,23,24)
• InChIKey: IIQJEHHIGFDWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-carboxyphenyl)piperidin-1-yl]sulfonyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(3-carboxyphenyl)piperidin-1-ylsulfonyl]piperidine-4-carboxylic acid
• 别名: 1-{[3-(3-carboxyphenyl)piperidin-1-yl]sulfonyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6522665
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.111671
• LogD (pH = 7.4): -5.3755393
• Log P: 0.98323685
• 摩尔折射率: 98.7751 cm^3
• 极化性: 38.915726 Å^3
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.17
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 3