1-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 397127
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: N1(C(=O)Cn2c(=O)c(ccc2)OC)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O3/c1-25-17-6-4-11-21(19(17)24)13-18(23)22-12-3-2-5-16(22)14-7-9-15(20)10-8-14/h4,6-11,16H,2-3,5,12-13H2,1H3
• InChIKey: MBUKWYAEDDEQDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• 别名: 1-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.211357
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.002242
• LogD (pH = 7.4): 2.002242
• Log P: 2.002242
• 摩尔折射率: 94.002 cm^3
• 极化性: 35.124714 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.68
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4