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

• ChemBase编号: 313650
• 分子式: C31H30F3N3O3
• 平均质量: 549.5834096
• 单一同位素质量: 549.2239265
• SMILES: c1(c(n(c(cc1=O)C)Cc1c2c(ccc1)cccc2)COC)C(=O)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: COCc1n(Cc2cccc3c2cccc3)c(C)cc(=O)c1C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C31H30F3N3O3/c1-21-17-28(38)29(27(20-40-2)37(21)19-23-9-5-8-22-7-3-4-12-26(22)23)30(39)36-15-13-35(14-16-36)25-11-6-10-24(18-25)31(32,33)34/h3-12,17-18H,13-16,19-20H2,1-2H3
• InChIKey: SOWHKXLNKVVYPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-3-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-3-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyridin-4-one
• 别名: 2-(methoxymethyl)-6-methyl-1-(1-naphthylmethyl)-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): 5.214363
• LogD (pH = 7.4): 5.214846
• Log P: 5.2148523
• 摩尔折射率: 152.1192 cm^3
• 极化性: 56.43349 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: 4.17
• LOG S: -6.2
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5