2-(1,4-dimethylpiperazin-2-yl)-1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]ethan-1-one

• ChemBase编号: 329692
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: C(=O)(CC1N(CCN(C1)C)C)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: CN1CCN(CC1CC(=O)N1CCC(CC1)(O)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H28FN3O2/c1-21-11-12-22(2)17(14-21)13-18(24)23-9-7-19(25,8-10-23)15-3-5-16(20)6-4-15/h3-6,17,25H,7-14H2,1-2H3
• InChIKey: HUGQYCDMMCYQFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethylpiperazin-2-yl)-1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,4-dimethylpiperazin-2-yl)-1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]ethanone
• 别名: 1-[(1,4-dimethylpiperazin-2-yl)acetyl]-4-(4-fluorophenyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.966665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3393073
• LogD (pH = 7.4): -0.59217674
• Log P: 0.561465
• 摩尔折射率: 96.5509 cm^3
• 极化性: 37.349827 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.11
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3