N-[1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]methanesulfonamide

• ChemBase编号: 689993
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H23N3O4S/c1-19-15-5-4-14(24-2)10-12(15)11-16(19)17(21)20-8-6-13(7-9-20)18-25(3,22)23/h4-5,10-11,13,18H,6-9H2,1-3H3
• InChIKey: IZBULBQBLVKQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]methanesulfonamide
• IUPAC传统名: N-[1-(5-methoxy-1-methylindole-2-carbonyl)piperidin-4-yl]methanesulfonamide
• 别名: N-{1-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.524092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11893107
• LogD (pH = 7.4): -0.118959546
• Log P: -0.11893063
• 摩尔折射率: 95.6803 cm^3
• 极化性: 38.295216 Å^3
• 极化表面积: 80.64 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: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.85
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 3