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

• ChemBase编号: 686009
• 分子式: C28H32FN3O3
• 平均质量: 477.5703832
• 单一同位素质量: 477.24277012
• SMILES: c1(c(n(c(cc1=O)C)CCCc1ccccc1)COC)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COCc1c(c(=O)cc(n1CCCc1ccccc1)C)C(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C28H32FN3O3/c1-21-19-26(33)27(25(20-35-2)32(21)14-6-9-22-7-4-3-5-8-22)28(34)31-17-15-30(16-18-31)24-12-10-23(29)11-13-24/h3-5,7-8,10-13,19H,6,9,14-18,20H2,1-2H3
• InChIKey: INMUJXLWAMNBNA-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-(3-phenylpropyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(methoxymethyl)-6-methyl-1-(3-phenylpropyl)pyridin-4-one
• 别名: 3-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-2-(methoxymethyl)-6-methyl-1-(3-phenylpropyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.222522
• LogD (pH = 7.4): 4.223447
• Log P: 4.223459
• 摩尔折射率: 139.2677 cm^3
• 极化性: 51.27753 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -6.82
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 7