4-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 382496
• 分子式: C24H26FN3O2
• 平均质量: 407.4805432
• 单一同位素质量: 407.20090531
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(=CC1)c1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H26FN3O2/c25-21-8-6-18(7-9-21)17-28-15-12-26-24(30)22(28)16-23(29)27-13-10-20(11-14-27)19-4-2-1-3-5-19/h1-10,22H,11-17H2,(H,26,30)
• InChIKey: ASIRNCVJPLBASQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.460102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9695574
• LogD (pH = 7.4): 2.4949026
• Log P: 2.5081487
• 摩尔折射率: 115.2781 cm^3
• 极化性: 43.986767 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: 3.61
• LOG S: -3.07
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5