3-({[2-(2,5-dimethylphenyl)ethyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 710322
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCCc1c(ccc(c1)C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCCc1cc(C)ccc1C
• InChI: InChI=1S/C23H29FN2O2/c1-17-4-5-18(2)20(14-17)10-12-25-16-23(28)11-3-13-26(22(23)27)15-19-6-8-21(24)9-7-19/h4-9,14,25,28H,3,10-13,15-16H2,1-2H3
• InChIKey: GZTILPODXNXDOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(2,5-dimethylphenyl)ethyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[2-(2,5-dimethylphenyl)ethyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-({[2-(2,5-dimethylphenyl)ethyl]amino}methyl)-1-(4-fluorobenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4538965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7378957
• LogD (pH = 7.4): 2.0938637
• Log P: 3.8362763
• 摩尔折射率: 110.2159 cm^3
• 极化性: 42.21958 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.8
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7