N-benzyl-4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-sulfonamide

• ChemBase编号: 778149
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: S(=O)(=O)(N1CCC(C(N2CCN(CC2)C)C)CC1)NCc1ccccc1
• Canonical SMILES: CC(N1CCN(CC1)C)C1CCN(CC1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C19H32N4O2S/c1-17(22-14-12-21(2)13-15-22)19-8-10-23(11-9-19)26(24,25)20-16-18-6-4-3-5-7-18/h3-7,17,19-20H,8-16H2,1-2H3
• InChIKey: DNIQNNLQXFWKMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-sulfonamide
• IUPAC传统名: N-benzyl-4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-sulfonamide
• 别名: N-benzyl-4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.001191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8925974
• LogD (pH = 7.4): -0.19529626
• Log P: 1.1552988
• 摩尔折射率: 106.8823 cm^3
• 极化性: 42.696667 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.53
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4