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

• ChemBase编号: 666982
• 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(cc1)C)CC)C(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-4-27-19(2)10-11-22(24(27)29)23(28)26(17-14-20-8-6-5-7-9-20)18-21-12-15-25(3)16-13-21/h5-11,21H,4,12-18H2,1-3H3
• InChIKey: IWDOXMNCUKNJBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-N-(2-phenylethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-6-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-N-(2-phenylethyl)pyridine-3-carboxamide
• 别名: 1-ethyl-6-methyl-N-[(1-methylpiperidin-4-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): -0.6492134
• LogD (pH = 7.4): 0.96533513
• Log P: 2.5276124
• 摩尔折射率: 120.8363 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.53
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 7