N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 683005
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NCC1CN(S(=O)(=O)C)CCC1
• Canonical SMILES: O=C(c1cc2ccccc2n(c1=O)C)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O4S/c1-20-16-8-4-3-7-14(16)10-15(18(20)23)17(22)19-11-13-6-5-9-21(12-13)26(2,24)25/h3-4,7-8,10,13H,5-6,9,11-12H2,1-2H3,(H,19,22)
• InChIKey: WGABKNILUGPILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methyl-2-oxoquinoline-3-carboxamide
• 别名: 1-methyl-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.868559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28391847
• LogD (pH = 7.4): -0.28391832
• Log P: -0.2839183
• 摩尔折射率: 99.2308 cm^3
• 极化性: 38.558662 Å^3
• 极化表面积: 86.79 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: 1
• Log P: 0.7
• LOG S: -2.55
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 3