3-{2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-4-[(2-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 634374
• 分子式: C24H25F2N3O2
• 平均质量: 425.4710064
• 单一同位素质量: 425.1914835
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(=CC1)c1ccc(cc1)F)Cc1ccccc1F
• InChI: InChI=1S/C24H25F2N3O2/c25-20-7-5-17(6-8-20)18-9-12-28(13-10-18)23(30)15-22-24(31)27-11-14-29(22)16-19-3-1-2-4-21(19)26/h1-9,22H,10-16H2,(H,27,31)
• InChIKey: VYQBDWZSVIRUOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-4-[(2-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}-4-[(2-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-(2-fluorobenzyl)-3-{2-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.432896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2313952
• LogD (pH = 7.4): 2.642033
• Log P: 2.6508505
• 摩尔折射率: 115.4945 cm^3
• 极化性: 43.67124 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -3.58
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5