3-(3-methylpiperidine-1-carbonyl)-N-[2-(pyridin-4-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 530104
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(CCC2)C)ccc1)NCCc1ccncc1
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCCc1ccncc1
• InChI: InChI=1S/C20H25N3O3S/c1-16-4-3-13-23(15-16)20(24)18-5-2-6-19(14-18)27(25,26)22-12-9-17-7-10-21-11-8-17/h2,5-8,10-11,14,16,22H,3-4,9,12-13,15H2,1H3
• InChIKey: LRDYKKQBVPMZQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylpiperidine-1-carbonyl)-N-[2-(pyridin-4-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(3-methylpiperidine-1-carbonyl)-N-[2-(pyridin-4-yl)ethyl]benzenesulfonamide
• 别名: 3-[(3-methylpiperidin-1-yl)carbonyl]-N-(2-pyridin-4-ylethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.88062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9954436
• LogD (pH = 7.4): 2.1087399
• Log P: 2.1117458
• 摩尔折射率: 105.8087 cm^3
• 极化性: 41.137936 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.25
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5