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

• ChemBase编号: 579958
• 分子式: C25H28FN3O2
• 平均质量: 421.5071232
• 单一同位素质量: 421.21655537
• SMILES: C(C(=O)N1CC=C(c2ccc(cc2)F)CC1)C1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(=CC1)c1ccc(cc1)F)CCc1ccccc1
• InChI: InChI=1S/C25H28FN3O2/c26-22-8-6-20(7-9-22)21-11-15-29(16-12-21)24(30)18-23-25(31)27-13-17-28(23)14-10-19-4-2-1-3-5-19/h1-9,11,23H,10,12-18H2,(H,27,31)
• InChIKey: QGSVNWRWXCPMNU-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-phenylethyl)piperazin-2-one
• IUPAC传统名: 3-{2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}-4-(2-phenylethyl)piperazin-2-one
• 别名: 3-{2-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethyl}-4-(2-phenylethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.229215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4075792
• LogD (pH = 7.4): 2.683497
• Log P: 2.79681
• 摩尔折射率: 120.0331 cm^3
• 极化性: 45.753086 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.98
• LOG S: -3.83
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6