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

• ChemBase编号: 610592
• 分子式: C26H28FN3O2
• 平均质量: 433.5178232
• 单一同位素质量: 433.21655537
• SMILES: c1(c(n(c(cc1=O)C)C)Cc1c(F)cccc1)C(=O)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C(=O)c1c(=O)cc(n(c1Cc1ccccc1F)C)C
• InChI: InChI=1S/C26H28FN3O2/c1-18-8-4-7-11-22(18)29-12-14-30(15-13-29)26(32)25-23(28(3)19(2)16-24(25)31)17-20-9-5-6-10-21(20)27/h4-11,16H,12-15,17H2,1-3H3
• InChIKey: DQVHQVFOCBGBGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3335776
• LogD (pH = 7.4): 4.339215
• Log P: 4.3392873
• 摩尔折射率: 128.6644 cm^3
• 极化性: 46.894215 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.92
• LOG S: -4.67
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4