3-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2-(cyclopentylmethyl)-1,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 546540
• 分子式: C28H41N3O2
• 平均质量: 451.64404
• 单一同位素质量: 451.31987757
• SMILES: c1(c(n(c(cc1=O)C)C)CC1CCCC1)C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)CC1CCCC1)C
• InChI: InChI=1S/C28H41N3O2/c1-19-11-25(32)26(24(29(19)2)15-20-5-3-4-6-20)27(33)30-7-9-31(10-8-30)28-16-21-12-22(17-28)14-23(13-21)18-28/h11,20-23H,3-10,12-18H2,1-2H3
• InChIKey: IJZNMXVOZPIAKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2-(cyclopentylmethyl)-1,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(adamantan-1-yl)piperazine-1-carbonyl]-2-(cyclopentylmethyl)-1,6-dimethylpyridin-4-one
• 别名: 3-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-2-(cyclopentylmethyl)-1,6-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2303376
• LogD (pH = 7.4): 3.0039306
• Log P: 3.9066453
• 摩尔折射率: 134.9795 cm^3
• 极化性: 51.38782 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.04
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4