3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 609087
• 分子式: C30H30FN3O3
• 平均质量: 499.5759032
• 单一同位素质量: 499.22712006
• SMILES: c1(c(n(c(cc1=O)C)Cc1c2c(ccc1)cccc2)COC)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COCc1n(Cc2cccc3c2cccc3)c(C)cc(=O)c1C(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C30H30FN3O3/c1-21-18-28(35)29(30(36)33-16-14-32(15-17-33)25-12-10-24(31)11-13-25)27(20-37-2)34(21)19-23-8-5-7-22-6-3-4-9-26(22)23/h3-13,18H,14-17,19-20H2,1-2H3
• InChIKey: FSSSLQQSSXXRLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)pyridin-4-one
• 别名: 3-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-2-(methoxymethyl)-6-methyl-1-(1-naphthylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4787683
• LogD (pH = 7.4): 4.479694
• Log P: 4.479706
• 摩尔折射率: 146.3619 cm^3
• 极化性: 55.161476 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: 2.05
• LOG S: -5.86
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5