1,4,6-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]-2-oxo-N-(2-phenylethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 738534
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1c(C)cc(n(c1=O)C)C)CCc1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-18-15-19(2)26(4)23(28)22(18)24(29)27(14-12-20-9-6-5-7-10-20)17-21-11-8-13-25(3)16-21/h5-7,9-10,15,21H,8,11-14,16-17H2,1-4H3
• InChIKey: RTOOKZVBGXKZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]-2-oxo-N-(2-phenylethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,4,6-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]-2-oxo-N-(2-phenylethyl)pyridine-3-carboxamide
• 别名: 1,4,6-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]-2-oxo-N-(2-phenylethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.66820127
• LogD (pH = 7.4): 0.98518735
• Log P: 2.4557226
• 摩尔折射率: 120.2709 cm^3
• 极化性: 45.487587 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.54
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6