4-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 703347
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(N(CCN(C)C)C)CCC2)cc1)N
• Canonical SMILES: CN(CCN(C1CCCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)N)C)C
• InChI: InChI=1S/C17H28N4O3S/c1-19(2)11-12-20(3)15-5-4-10-21(13-15)17(22)14-6-8-16(9-7-14)25(18,23)24/h6-9,15H,4-5,10-13H2,1-3H3,(H2,18,23,24)
• InChIKey: ZVXJYBNATDFQBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: 4-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidine-1-carbonyl)benzenesulfonamide
• 别名: 4-({3-[[2-(dimethylamino)ethyl](methyl)amino]-1-piperidinyl}carbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.034474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1551995
• LogD (pH = 7.4): -1.5242555
• Log P: 0.026285945
• 摩尔折射率: 100.3371 cm^3
• 极化性: 39.187767 Å^3
• 极化表面积: 86.95 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: 1
• Log P: -0.55
• LOG S: -2.73
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 6