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

• ChemBase编号: 329144
• 分子式: C31H41N3O3
• 平均质量: 503.67554
• 单一同位素质量: 503.31479219
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(cc1)OC)CC)C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1ccc(cc1)OC)C)C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C31H41N3O3/c1-4-27-29(28(35)13-21(2)34(27)20-22-5-7-26(37-3)8-6-22)30(36)32-9-11-33(12-10-32)31-17-23-14-24(18-31)16-25(15-23)19-31/h5-8,13,23-25H,4,9-12,14-20H2,1-3H3
• InChIKey: HKWFEIUCNBDGFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methylpyridin-4-one
• 别名: 3-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-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): 1.6401403
• LogD (pH = 7.4): 3.413733
• Log P: 4.3164477
• 摩尔折射率: 149.5059 cm^3
• 极化性: 56.859695 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.82
• LOG S: -4.99
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4