N-{[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 538599
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(NCC1CN(C(=O)c2n(ccc2)C)CCC1)Cc1ccccc1
• Canonical SMILES: Cn1cccc1C(=O)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O3S/c1-21-11-6-10-18(21)19(23)22-12-5-9-17(14-22)13-20-26(24,25)15-16-7-3-2-4-8-16/h2-4,6-8,10-11,17,20H,5,9,12-15H2,1H3
• InChIKey: WGAJDCJJRFSIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-({1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.609785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3986795
• LogD (pH = 7.4): 1.3984452
• Log P: 1.3986826
• 摩尔折射率: 102.345 cm^3
• 极化性: 39.710793 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: 0.39
• LOG S: -2.27
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5