3-[4-(adamantan-2-yl)piperazine-1-carbonyl]-2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 456975
• 分子式: C34H41N3O3
• 平均质量: 539.70764
• 单一同位素质量: 539.31479219
• SMILES: c1(c(n(c(cc1=O)C)Cc1c2c(ccc1)cccc2)COC)C(=O)N1CCN(C2C3CC4CC2CC(C3)C4)CC1
• Canonical SMILES: COCc1c(c(=O)cc(n1Cc1cccc2c1cccc2)C)C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C34H41N3O3/c1-22-14-31(38)32(30(21-40-2)37(22)20-26-8-5-7-25-6-3-4-9-29(25)26)34(39)36-12-10-35(11-13-36)33-27-16-23-15-24(18-27)19-28(33)17-23/h3-9,14,23-24,27-28,33H,10-13,15-21H2,1-2H3
• InChIKey: YSTAYDMJEQFSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(adamantan-2-yl)piperazine-1-carbonyl]-2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(adamantan-2-yl)piperazine-1-carbonyl]-2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)pyridin-4-one
• 别名: 3-{[4-(2-adamantyl)-1-piperazinyl]carbonyl}-2-(methoxymethyl)-6-methyl-1-(1-naphthylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9980017
• LogD (pH = 7.4): 3.7720659
• Log P: 4.621686
• 摩尔折射率: 161.0972 cm^3
• 极化性: 62.560677 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: -4.23
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5