N-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 431178
• 分子式: C16H22ClN3O2S
• 平均质量: 355.88278
• 单一同位素质量: 355.11212564
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: Clc1cccc2c1[nH]c(c2C)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C16H22ClN3O2S/c1-11-13-4-3-5-14(17)16(13)18-15(11)10-20-8-6-12(7-9-20)19-23(2,21)22/h3-5,12,18-19H,6-10H2,1-2H3
• InChIKey: SALWYBGFCZAFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531881
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.07608515
• LogD (pH = 7.4): 1.3827183
• Log P: 1.575935
• 摩尔折射率: 93.8373 cm^3
• 极化性: 38.17159 Å^3
• 极化表面积: 65.2 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: 2.56
• LOG S: -2.97
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3