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

• ChemBase编号: 817889
• 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)N2C(C)CCCC2)ccc1)NCCc1nccnc1
• Canonical SMILES: CC1CCCCN1C(=O)c1cccc(c1)S(=O)(=O)NCCc1cnccn1
• InChI: InChI=1S/C19H24N4O3S/c1-15-5-2-3-12-23(15)19(24)16-6-4-7-18(13-16)27(25,26)22-9-8-17-14-20-10-11-21-17/h4,6-7,10-11,13-15,22H,2-3,5,8-9,12H2,1H3
• InChIKey: SKZGRRMRHHLQMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.880148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9754786
• LogD (pH = 7.4): 0.9742278
• Log P: 0.9754991
• 摩尔折射率: 103.0212 cm^3
• 极化性: 40.264015 Å^3
• 极化表面积: 92.26 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: 1
• Log P: 0.78
• LOG S: -2.7
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5