(3R,4R)-1-[3-(3-fluorophenyl)benzoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 517043
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: N1(C(=O)c2cc(c3cc(F)ccc3)ccc2)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C23H28FN3O2/c1-25-10-12-26(13-11-25)21-8-9-27(16-22(21)28)23(29)19-6-2-4-17(14-19)18-5-3-7-20(24)15-18/h2-7,14-15,21-22,28H,8-13,16H2,1H3/t21-,22-/m1/s1
• InChIKey: JZBYOPOFGNSIJJ-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[3-(3-fluorophenyl)benzoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[3-(3-fluorophenyl)benzoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(3'-fluoro-3-biphenylyl)carbonyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4733766
• LogD (pH = 7.4): 1.2990105
• Log P: 2.2447965
• 摩尔折射率: 112.8807 cm^3
• 极化性: 44.384712 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: 1.53
• LOG S: -2.95
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3