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

• ChemBase编号: 319702
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C27H32N4O3/c1-20-18-24(32)26(21(2)31(20)13-11-22-8-4-5-10-25(22)34-3)27(33)30-16-14-29(15-17-30)19-23-9-6-7-12-28-23/h4-10,12,18H,11,13-17,19H2,1-3H3
• InChIKey: SFVOTQIUSVKRSK-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-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-3-{[4-(2-pyridinylmethyl)-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): 2.4507396
• LogD (pH = 7.4): 2.577568
• Log P: 2.5794528
• 摩尔折射率: 136.0536 cm^3
• 极化性: 51.08976 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.46
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6