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

• ChemBase编号: 659137
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)cn(c(=O)cc1)C
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1ccc(=O)n(c1)C)CC1CCN(CC1)C
• InChI: InChI=1S/C23H31N3O3/c1-24-13-10-19(11-14-24)16-26(15-12-18-4-7-21(29-3)8-5-18)23(28)20-6-9-22(27)25(2)17-20/h4-9,17,19H,10-16H2,1-3H3
• InChIKey: KDRVGCPDPPFPJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5179557
• LogD (pH = 7.4): 0.09659397
• Log P: 1.6588713
• 摩尔折射率: 116.6567 cm^3
• 极化性: 44.31248 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.51
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 7