3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 649399
• 分子式: C25H25FN2O2
• 平均质量: 404.4766032
• 单一同位素质量: 404.19000627
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C25H25FN2O2/c26-21-12-10-18(11-13-21)8-9-19-5-4-16-28(17-19)25(30)22-14-15-23(27-24(22)29)20-6-2-1-3-7-20/h1-3,6-7,10-15,19H,4-5,8-9,16-17H2,(H,27,29)
• InChIKey: DJNCZHGZZTZTNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-6-phenyl-1H-pyridin-2-one
• 别名: 3-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-6-phenyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.10916
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9233913
• LogD (pH = 7.4): 3.9226503
• Log P: 3.9234014
• 摩尔折射率: 117.5453 cm^3
• 极化性: 43.98133 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.78
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5