N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-5,6-dimethyl-N-(2-methylpropyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 600646
• 分子式: C26H37N3O3
• 平均质量: 439.59028
• 单一同位素质量: 439.28349206
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1cc(C)c([nH]c1=O)C)CC(C)C
• InChI: InChI=1S/C26H37N3O3/c1-18(2)15-29(26(31)23-14-19(3)20(4)27-25(23)30)16-21-10-12-28(13-11-21)17-22-8-6-7-9-24(22)32-5/h6-9,14,18,21H,10-13,15-17H2,1-5H3,(H,27,30)
• InChIKey: DTHYFHLUOLYZRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-5,6-dimethyl-N-(2-methylpropyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-5,6-dimethyl-N-(2-methylpropyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19479115
• LogD (pH = 7.4): 1.9594586
• Log P: 2.9884603
• 摩尔折射率: 130.9254 cm^3
• 极化性: 49.837864 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -5.44
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6