3-({[(4-fluorophenyl)methyl]amino}methyl)-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 819298
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H29FN2O2/c1-17(2)20-8-4-19(5-9-20)15-26-13-3-12-23(28,22(26)27)16-25-14-18-6-10-21(24)11-7-18/h4-11,17,25,28H,3,12-16H2,1-2H3
• InChIKey: ZMIHCGKGNZSZIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4-fluorophenyl)methyl]amino}methyl)-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-({[(4-fluorophenyl)methyl]amino}methyl)-3-hydroxy-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• 别名: 3-{[(4-fluorobenzyl)amino]methyl}-3-hydroxy-1-(4-isopropylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.45047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9343511
• LogD (pH = 7.4): 2.5946913
• Log P: 3.7657814
• 摩尔折射率: 109.5693 cm^3
• 极化性: 42.36958 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: 3.72
• LOG S: -5.18
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7