N1,N1-dimethyl-N3-[(4-sulfamoylphenyl)methyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 831566
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C2CN(C(=O)N(C)C)CCC2)cc1)N
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H24N4O4S/c1-19(2)16(22)20-9-3-4-13(11-20)15(21)18-10-12-5-7-14(8-6-12)25(17,23)24/h5-8,13H,3-4,9-11H2,1-2H3,(H,18,21)(H2,17,23,24)
• InChIKey: KPTQFZAVOOVIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-[(4-sulfamoylphenyl)methyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-[(4-sulfamoylphenyl)methyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-[4-(aminosulfonyl)benzyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• 摩尔折射率: 94.4467 cm^3
• 极化性: 36.91623 Å^3
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.217253
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49288172
• LogD (pH = 7.4): -0.49345973
• Log P: -0.49287415

Provided by Chembridge

• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.65