1,4,6-trimethyl-N-{[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 354577
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCC1CCN(CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CCC(CC1)CNC(=O)c1c(C)cc(n(c1=O)C)C)C
• InChI: InChI=1S/C20H31N3O2/c1-14(2)6-9-23-10-7-17(8-11-23)13-21-19(24)18-15(3)12-16(4)22(5)20(18)25/h6,12,17H,7-11,13H2,1-5H3,(H,21,24)
• InChIKey: PYQORDIYSHICOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-N-{[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,4,6-trimethyl-N-{[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]methyl}-2-oxopyridine-3-carboxamide
• 别名: 1,4,6-trimethyl-N-{[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.683968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6825023
• LogD (pH = 7.4): -0.108821645
• Log P: 1.5386014
• 摩尔折射率: 105.2236 cm^3
• 极化性: 39.327618 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: 2.42
• LOG S: -3.79
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5