1-{3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 766271
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H23FN2O3/c1-15-3-2-4-19(25)23(15)12-9-18(24)22-13-10-20(26,11-14-22)16-5-7-17(21)8-6-16/h2-8,26H,9-14H2,1H3
• InChIKey: LAFOHQFZZMDTEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.966663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9070195
• LogD (pH = 7.4): 0.9070195
• Log P: 0.9070196
• 摩尔折射率: 99.6036 cm^3
• 极化性: 36.88614 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.54
• LOG S: -3.13
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4