2,8-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]quinoline-3-carboxamide

• ChemBase编号: 634781
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c(nc2c(c1)cccc2C)C)C(=O)NCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C19H25N3O/c1-13-6-4-8-16-10-17(14(2)21-18(13)16)19(23)20-11-15-7-5-9-22(3)12-15/h4,6,8,10,15H,5,7,9,11-12H2,1-3H3,(H,20,23)
• InChIKey: HVKALULDZPTWCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]quinoline-3-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]quinoline-3-carboxamide
• 别名: 2,8-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.678541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7789785
• LogD (pH = 7.4): 0.86878484
• Log P: 2.378972
• 摩尔折射率: 93.7574 cm^3
• 极化性: 37.028385 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.94
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3