N-[2-(methylsulfamoyl)ethyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 410746
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(CCNC(=O)C1CN(C(=O)CC1)CCc1ccccc1)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C17H25N3O4S/c1-18-25(23,24)12-10-19-17(22)15-7-8-16(21)20(13-15)11-9-14-5-3-2-4-6-14/h2-6,15,18H,7-13H2,1H3,(H,19,22)
• InChIKey: KRGSVPJFRJZBQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfamoyl)ethyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(methylsulfamoyl)ethyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-{2-[(methylamino)sulfonyl]ethyl}-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.693093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43375435
• LogD (pH = 7.4): -0.43377358
• Log P: -0.433754
• 摩尔折射率: 95.0464 cm^3
• 极化性: 37.633648 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.1
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 7