2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-3-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 418527
• 分子式: C28H30F3N3O3
• 平均质量: 513.5513096
• 单一同位素质量: 513.2239265
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(cc1)OC)CC)C(=O)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1ccc(cc1)OC)C)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C28H30F3N3O3/c1-4-24-26(25(35)16-19(2)34(24)18-20-8-10-23(37-3)11-9-20)27(36)33-14-12-32(13-15-33)22-7-5-6-21(17-22)28(29,30)31/h5-11,16-17H,4,12-15,18H2,1-3H3
• InChIKey: ANMZZXJQAHEUBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9935203
• LogD (pH = 7.4): 4.994004
• Log P: 4.99401
• 摩尔折射率: 140.3613 cm^3
• 极化性: 50.833477 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.16
• LOG S: -6.2
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4