N-[1-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)piperidin-4-yl]methanesulfonamide

• ChemBase编号: 836936
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: O=c1[nH]c2cc3CCCc3cc2cc1CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C19H25N3O3S/c1-26(24,25)21-17-5-7-22(8-6-17)12-16-10-15-9-13-3-2-4-14(13)11-18(15)20-19(16)23/h9-11,17,21H,2-8,12H2,1H3,(H,20,23)
• InChIKey: YSKYFHMXWOJNOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)piperidin-4-yl]methanesulfonamide
• IUPAC传统名: N-[1-({2-oxo-1H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)piperidin-4-yl]methanesulfonamide
• 别名: N-{1-[(2-oxo-2,6,7,8-tetrahydro-1H-cyclopenta[g]quinolin-3-yl)methyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.52994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1509084
• LogD (pH = 7.4): 0.52953655
• Log P: 0.95341694
• 摩尔折射率: 104.4456 cm^3
• 极化性: 39.800697 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.79
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3