N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 508056
• 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(CCc3c(OC)cccc3)CC2)C)cc(=O)[nH]c(c1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1cc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C23H31N3O3/c1-17-14-20(15-22(27)24-17)23(28)25(2)16-18-8-11-26(12-9-18)13-10-19-6-4-5-7-21(19)29-3/h4-7,14-15,18H,8-13,16H2,1-3H3,(H,24,27)
• InChIKey: UAZKEOOLGHSZIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.970121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4744358
• LogD (pH = 7.4): 0.1865812
• Log P: 1.637268
• 摩尔折射率: 117.5791 cm^3
• 极化性: 44.23721 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.65
• LOG S: -3.51
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 7