N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase编号: 465133
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N1CC(CNC(=O)CCn2c(cc3c2cccc3)C)CCC1)C
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C19H27N3O3S/c1-15-12-17-7-3-4-8-18(17)22(15)11-9-19(23)20-13-16-6-5-10-21(14-16)26(2,24)25/h3-4,7-8,12,16H,5-6,9-11,13-14H2,1-2H3,(H,20,23)
• InChIKey: NFDWDJJVOREISC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(2-methylindol-1-yl)propanamide
• 别名: 3-(2-methyl-1H-indol-1-yl)-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.714701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8778714
• LogD (pH = 7.4): 0.87787145
• Log P: 0.87787145
• 摩尔折射率: 102.7363 cm^3
• 极化性: 41.49312 Å^3
• 极化表面积: 71.41 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.73
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5