N-[1-(3-ethyl-1H-indole-2-carbonyl)piperidin-4-yl]methanesulfonamide

• ChemBase编号: 864628
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H23N3O3S/c1-3-13-14-6-4-5-7-15(14)18-16(13)17(21)20-10-8-12(9-11-20)19-24(2,22)23/h4-7,12,18-19H,3,8-11H2,1-2H3
• InChIKey: GKBRIBGITKCWLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1H-indole-2-carbonyl)piperidin-4-yl]methanesulfonamide
• IUPAC传统名: N-[1-(3-ethyl-1H-indole-2-carbonyl)piperidin-4-yl]methanesulfonamide
• 别名: N-{1-[(3-ethyl-1H-indol-2-yl)carbonyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.5184
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7730541
• LogD (pH = 7.4): 0.77302533
• Log P: 0.7730546
• 摩尔折射率: 93.9626 cm^3
• 极化性: 37.606945 Å^3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.63
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3