1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 533148
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H22FN3O2/c19-16-6-4-15(5-7-16)18(24)8-10-22(11-9-18)17(23)3-1-2-14-12-20-21-13-14/h4-7,12-13,24H,1-3,8-11H2,(H,20,21)
• InChIKey: HGQOXRDCHLOGAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 4-(4-fluorophenyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-4-ol

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.806764
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5535845
• LogD (pH = 7.4): 1.5537263
• Log P: 1.5537283
• 摩尔折射率: 90.3135 cm^3
• 极化性: 34.082 Å^3
• 极化表面积: 69.22 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.13
• 极化表面积: 69.22 Å^2