5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 862248
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H21FN2O2/c20-17-8-5-14(6-9-17)3-4-15-2-1-11-22(13-15)19(24)16-7-10-18(23)21-12-16/h5-10,12,15H,1-4,11,13H2,(H,21,23)
• InChIKey: QSAONIIOXOEHAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.58716
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4733028
• LogD (pH = 7.4): 2.4730575
• Log P: 2.4733074
• 摩尔折射率: 91.7871 cm^3
• 极化性: 34.33541 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.35
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4