1-(carbamoylmethyl)-N-{[4-(dimethylsulfamoyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 398798
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C2CN(CC(=O)N)CCC2)cc1)N(C)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26N4O4S/c1-20(2)26(24,25)15-7-5-13(6-8-15)10-19-17(23)14-4-3-9-21(11-14)12-16(18)22/h5-8,14H,3-4,9-12H2,1-2H3,(H2,18,22)(H,19,23)
• InChIKey: XGCFCLDCQODSGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[4-(dimethylsulfamoyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[4-(dimethylsulfamoyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{4-[(dimethylamino)sulfonyl]benzyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.93549
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7986875
• LogD (pH = 7.4): -1.1254652
• Log P: -0.71518224
• 摩尔折射率: 99.4056 cm^3
• 极化性: 39.122032 Å^3
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.76
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 6