1-ethyl-4-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 498393
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(CN(C(=O)c2cc(=O)n(cc2)CC)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C21H27N3O3/c1-5-22-11-10-16(14-19(22)25)20(26)23-12-13-24(21(2,3)15-23)17-8-6-7-9-18(17)27-4/h6-11,14H,5,12-13,15H2,1-4H3
• InChIKey: NFLUBHCZGWKUIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9502907
• LogD (pH = 7.4): 1.9505265
• Log P: 1.9505296
• 摩尔折射率: 107.3742 cm^3
• 极化性: 40.247368 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.31
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4