1-methyl-4-oxo-N-[(1-propylpiperidin-3-yl)methyl]-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 864271
• 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)cccc2)C(=O)NCC1CN(CCC1)CCC
• Canonical SMILES: CCCN1CCCC(C1)CNC(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H27N3O2/c1-3-10-23-11-6-7-15(13-23)12-21-20(25)17-14-22(2)18-9-5-4-8-16(18)19(17)24/h4-5,8-9,14-15H,3,6-7,10-13H2,1-2H3,(H,21,25)
• InChIKey: SITGAXWHXNOUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-oxo-N-[(1-propylpiperidin-3-yl)methyl]-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-4-oxo-N-[(1-propylpiperidin-3-yl)methyl]quinoline-3-carboxamide
• 别名: 1-methyl-4-oxo-N-[(1-propylpiperidin-3-yl)methyl]-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.424383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9152525
• LogD (pH = 7.4): 0.7448277
• Log P: 2.1981328
• 摩尔折射率: 101.4896 cm^3
• 极化性: 38.331623 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.2
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5