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

• ChemBase编号: 620909
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(CNC1(CC1)c1ccccc1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNC1(CC1)c1ccccc1
• InChI: InChI=1S/C22H25FN2O2/c23-19-9-7-17(8-10-19)15-25-14-4-11-22(27,20(25)26)16-24-21(12-13-21)18-5-2-1-3-6-18/h1-3,5-10,24,27H,4,11-16H2
• InChIKey: KTUYCIHCFOPIDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[(1-phenylcyclopropyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[(1-phenylcyclopropyl)amino]methyl}piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-{[(1-phenylcyclopropyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.449365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12330117
• LogD (pH = 7.4): 1.8042176
• Log P: 2.9101055
• 摩尔折射率: 102.4793 cm^3
• 极化性: 39.879612 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.19
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6