3-(3-methylpiperazine-1-carbonyl)-N-[2-(pyridin-3-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 760132
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(NCC2)C)ccc1)NCCc1cnccc1
• Canonical SMILES: CC1NCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCCc1cccnc1
• InChI: InChI=1S/C19H24N4O3S/c1-15-14-23(11-10-21-15)19(24)17-5-2-6-18(12-17)27(25,26)22-9-7-16-4-3-8-20-13-16/h2-6,8,12-13,15,21-22H,7,9-11,14H2,1H3
• InChIKey: WLAGLNMMNXBABN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylpiperazine-1-carbonyl)-N-[2-(pyridin-3-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(3-methylpiperazine-1-carbonyl)-N-[2-(pyridin-3-yl)ethyl]benzenesulfonamide
• 别名: 3-[(3-methylpiperazin-1-yl)carbonyl]-N-(2-pyridin-3-ylethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.885053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6635854
• LogD (pH = 7.4): 0.15040977
• Log P: 0.6963827
• 摩尔折射率: 104.3693 cm^3
• 极化性: 40.82941 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -2.21
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5