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

• ChemBase编号: 373963
• 分子式: C25H28FN3O2
• 平均质量: 421.5071232
• 单一同位素质量: 421.21655537
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(=CC1)c1ccc(cc1)F)Cc1ccccc1C
• InChI: InChI=1S/C25H28FN3O2/c1-18-4-2-3-5-21(18)17-29-15-12-27-25(31)23(29)16-24(30)28-13-10-20(11-14-28)19-6-8-22(26)9-7-19/h2-10,23H,11-17H2,1H3,(H,27,31)
• InChIKey: MWSFFLBWTQNUAW-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-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}-4-[(2-methylphenyl)methyl]piperazin-2-one
• 别名: 3-{2-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethyl}-4-(2-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.208957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6754192
• LogD (pH = 7.4): 2.9182546
• Log P: 3.0215702
• 摩尔折射率: 120.3193 cm^3
• 极化性: 45.750286 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: 4.06
• LOG S: -2.93
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5