3-(4-benzylpiperidine-1-carbonyl)-2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 569024
• 分子式: C32H34N2O3
• 平均质量: 494.62396
• 单一同位素质量: 494.25694296
• SMILES: c1(c(n(c(cc1=O)C)Cc1c2c(ccc1)cccc2)COC)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: COCc1n(Cc2cccc3c2cccc3)c(C)cc(=O)c1C(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C32H34N2O3/c1-23-19-30(35)31(32(36)33-17-15-25(16-18-33)20-24-9-4-3-5-10-24)29(22-37-2)34(23)21-27-13-8-12-26-11-6-7-14-28(26)27/h3-14,19,25H,15-18,20-22H2,1-2H3
• InChIKey: ZWSZODGAJADVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzylpiperidine-1-carbonyl)-2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(4-benzylpiperidine-1-carbonyl)-2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)pyridin-4-one
• 别名: 3-[(4-benzyl-1-piperidinyl)carbonyl]-2-(methoxymethyl)-6-methyl-1-(1-naphthylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.314521
• LogD (pH = 7.4): 5.314522
• Log P: 5.314522
• 摩尔折射率: 150.9835 cm^3
• 极化性: 58.030277 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -6.23
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6