N-(1-{[1-(2-methylphenyl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 324882
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1(c(CN2CCC(NS(=O)(=O)C)CC2)ccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1cccc1CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C18H25N3O2S/c1-15-6-3-4-8-18(15)21-11-5-7-17(21)14-20-12-9-16(10-13-20)19-24(2,22)23/h3-8,11,16,19H,9-10,12-14H2,1-2H3
• InChIKey: VOMUQMZFIHPXOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.532153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29323235
• LogD (pH = 7.4): 1.3951887
• Log P: 1.8346469
• 摩尔折射率: 107.6984 cm^3
• 极化性: 39.0669 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.77
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4