1-{3-[(cyclopropylmethyl)amino]-5-(dimethylsulfamoyl)benzoyl}piperidine-3-carboxamide

• ChemBase编号: 820397
• 分子式: C19H28N4O4S
• 平均质量: 408.51502
• 单一同位素质量: 408.1831264
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C(=O)N)CCC2)cc(c1)NCC1CC1)N(C)C
• Canonical SMILES: O=C(c1cc(NCC2CC2)cc(c1)S(=O)(=O)N(C)C)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H28N4O4S/c1-22(2)28(26,27)17-9-15(8-16(10-17)21-11-13-5-6-13)19(25)23-7-3-4-14(12-23)18(20)24/h8-10,13-14,21H,3-7,11-12H2,1-2H3,(H2,20,24)
• InChIKey: DLSPNAXGCYJRKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(cyclopropylmethyl)amino]-5-(dimethylsulfamoyl)benzoyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{3-[(cyclopropylmethyl)amino]-5-(dimethylsulfamoyl)benzoyl}piperidine-3-carboxamide
• 别名: 1-{3-[(cyclopropylmethyl)amino]-5-[(dimethylamino)sulfonyl]benzoyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.189372
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0012724793
• LogD (pH = 7.4): 3.534105E-5
• Log P: 5.2034666E-5
• 摩尔折射率: 109.067 cm^3
• 极化性: 41.49145 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: 0.92
• LOG S: -2.96
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 6