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

• ChemBase编号: 665569
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N(CC2CN(CCC2)C)CCc2ccccc2)cn(c(=O)cc1)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1ccc(=O)n(c1)C)CCc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-23-13-6-9-19(15-23)16-25(14-12-18-7-4-3-5-8-18)22(27)20-10-11-21(26)24(2)17-20/h3-5,7-8,10-11,17,19H,6,9,12-16H2,1-2H3
• InChIKey: SQPPBFUXUUUADR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.265825
• LogD (pH = 7.4): 0.38756418
• Log P: 1.8580992
• 摩尔折射率: 110.0947 cm^3
• 极化性: 41.80005 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: 1.7
• LOG S: -3.33
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6