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

• ChemBase编号: 764323
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O4/c1-25-17-3-2-10-22(19(17)24)13-18(23)21-11-8-16(9-12-21)26-15-6-4-14(20)5-7-15/h2-7,10,16H,8-9,11-13H2,1H3
• InChIKey: WBKSPPVUTHMNLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.289955
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.019847
• LogD (pH = 7.4): 1.019847
• Log P: 1.019847
• 摩尔折射率: 95.5614 cm^3
• 极化性: 35.840813 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.49
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5