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

• ChemBase编号: 853985
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H30N4O3/c1-19-18-22(31)25(20(2)30(19)13-11-21-8-4-5-9-23(21)33-3)26(32)29-16-14-28(15-17-29)24-10-6-7-12-27-24/h4-10,12,18H,11,13-17H2,1-3H3
• InChIKey: VRIBXCTZGSBIKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-3-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-3-[4-(pyridin-2-yl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-3-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3920496
• LogD (pH = 7.4): 3.2171497
• Log P: 3.2590857
• 摩尔折射率: 132.7752 cm^3
• 极化性: 48.864044 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -5.39
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5