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

• ChemBase编号: 664446
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1cccs1)C)C(=O)N1CCN(CC1)c1cccc(c1)OC
• InChI: InChI=1S/C25H29N3O3S/c1-4-22-24(23(29)15-18(2)28(22)17-21-9-6-14-32-21)25(30)27-12-10-26(11-13-27)19-7-5-8-20(16-19)31-3/h5-9,14-16H,4,10-13,17H2,1-3H3
• InChIKey: JZEYLLRIRAYHOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0287085
• LogD (pH = 7.4): 4.029039
• Log P: 4.029043
• 摩尔折射率: 131.2775 cm^3
• 极化性: 48.493793 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -4.86
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4