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

• ChemBase编号: 321719
• 分子式: C28H37N3O2S
• 平均质量: 479.67728
• 单一同位素质量: 479.26064844
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1cccs1)C)C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C28H37N3O2S/c1-3-24-26(25(32)11-19(2)31(24)18-23-5-4-10-34-23)27(33)29-6-8-30(9-7-29)28-15-20-12-21(16-28)14-22(13-20)17-28/h4-5,10-11,20-22H,3,6-9,12-18H2,1-2H3
• InChIKey: OWXQEEBETCZCFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7106929
• LogD (pH = 7.4): 3.4842858
• Log P: 4.3870006
• 摩尔折射率: 139.9326 cm^3
• 极化性: 52.99247 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.73
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4