N-[(1-ethylpiperidin-3-yl)methyl]-1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 697901
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)NCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)c1cn(C)c2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C20H27N3O2/c1-4-23-9-5-6-15(12-23)11-21-20(25)17-13-22(3)18-8-7-14(2)10-16(18)19(17)24/h7-8,10,13,15H,4-6,9,11-12H2,1-3H3,(H,21,25)
• InChIKey: JQAIIGCRLLOWET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-1,6-dimethyl-4-oxoquinoline-3-carboxamide
• 别名: N-[(1-ethylpiperidin-3-yl)methyl]-1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.442493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7235226
• LogD (pH = 7.4): 1.0192031
• Log P: 2.1890318
• 摩尔折射率: 102.0068 cm^3
• 极化性: 38.25371 Å^3
• 极化表面积: 52.65 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: 1.7
• LOG S: -3.14
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4