5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1-(butan-2-yl)-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 455284
• 分子式: C28H40N4O3
• 平均质量: 480.6422
• 单一同位素质量: 480.31004116
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC=C)C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: CCC(n1cc(C(=O)N2CCN(CC2)C23CC4CC(C3)CC(C2)C4)c(=O)c(c1)C(=O)NCC=C)C
• InChI: InChI=1S/C28H40N4O3/c1-4-6-29-26(34)23-17-31(19(3)5-2)18-24(25(23)33)27(35)30-7-9-32(10-8-30)28-14-20-11-21(15-28)13-22(12-20)16-28/h4,17-22H,1,5-16H2,2-3H3,(H,29,34)
• InChIKey: UZWXTHSIRFCMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1-(butan-2-yl)-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-4-oxo-N-(prop-2-en-1-yl)-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 5-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-N-allyl-1-sec-butyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1973505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17780231
• LogD (pH = 7.4): 1.9513952
• Log P: 2.85411
• 摩尔折射率: 137.9152 cm^3
• 极化性: 53.084694 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.69
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6