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

• ChemBase编号: 655032
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)CC)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: COc1ccccc1Cn1c(C)cc(=O)c(c1CC)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H35N3O3/c1-4-25-28(26(33)18-21(2)32(25)20-23-12-8-9-13-27(23)35-3)29(34)30-24-14-16-31(17-15-24)19-22-10-6-5-7-11-22/h5-13,18,24H,4,14-17,19-20H2,1-3H3,(H,30,34)
• InChIKey: LYBZACLUSZQCHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.284065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.481876
• LogD (pH = 7.4): 3.2404246
• Log P: 3.905525
• 摩尔折射率: 143.006 cm^3
• 极化性: 53.91265 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: 2.89
• LOG S: -4.89
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6