2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-3-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 661039
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(cc1)OC)CC)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1ccc(cc1)OC)C)C(=O)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C27H37N3O3/c1-4-24-26(27(32)29-16-12-22(13-17-29)28-14-6-5-7-15-28)25(31)18-20(2)30(24)19-21-8-10-23(33-3)11-9-21/h8-11,18,22H,4-7,12-17,19H2,1-3H3
• InChIKey: GGTGVOIOQKIYMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-3-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-3-[4-(piperidin-1-yl)piperidine-1-carbonyl]pyridin-4-one
• 别名: 3-(1,4'-bipiperidin-1'-ylcarbonyl)-2-ethyl-1-(4-methoxybenzyl)-6-methyl-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0762186
• LogD (pH = 7.4): 1.6890632
• Log P: 3.255094
• 摩尔折射率: 135.4321 cm^3
• 极化性: 50.94976 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.64
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4