N-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 816701
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: S(=O)(=O)(NC1CCN(c2nc3c(cc4c(c3)CCC4)c(c2)C)CC1)C
• Canonical SMILES: Cc1cc(nc2c1cc1CCCc1c2)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C19H25N3O2S/c1-13-10-19(22-8-6-16(7-9-22)21-25(2,23)24)20-18-12-15-5-3-4-14(15)11-17(13)18/h10-12,16,21H,3-9H2,1-2H3
• InChIKey: RMPMUVYMZHASIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperidin-4-yl)methanesulfonamide
• 别名: N-[1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinolin-2-yl)piperidin-4-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.525018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5089139
• LogD (pH = 7.4): 2.7283792
• Log P: 2.879572
• 摩尔折射率: 101.0704 cm^3
• 极化性: 40.10246 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.6
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2