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

• ChemBase编号: 366095
• 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)Cc1c(OC)cccc1)CC)C(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COc1ccccc1Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C27H32N4O3/c1-4-23-26(24(32)17-20(2)31(23)18-21-9-5-6-11-25(21)34-3)27(33)30-15-13-29(14-16-30)19-22-10-7-8-12-28-22/h5-12,17H,4,13-16,18-19H2,1-3H3
• InChIKey: VXSGUNCDCXVKJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 2-ethyl-1-(2-methoxybenzyl)-6-methyl-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): 2.6846006
• LogD (pH = 7.4): 2.8114293
• Log P: 2.813314
• 摩尔折射率: 135.8226 cm^3
• 极化性: 51.163383 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: -2.85
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5