1-(benzylsulfamoyl)-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 663627
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)(CC1)c1ccccc1)NCc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)NCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H22N2O4S/c22-18(23)19(17-9-5-2-6-10-17)11-13-21(14-12-19)26(24,25)20-15-16-7-3-1-4-8-16/h1-10,20H,11-15H2,(H,22,23)
• InChIKey: SADYKVXTUBDWER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzylsulfamoyl)-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-(benzylsulfamoyl)-4-phenylpiperidine-4-carboxylic acid
• 别名: 1-[(benzylamino)sulfonyl]-4-phenylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8569157
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5198772
• LogD (pH = 7.4): -1.0682875
• Log P: 2.1671264
• 摩尔折射率: 99.1222 cm^3
• 极化性: 39.43778 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.26
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4