3-[(cyclopentylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 337625
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(CNC1CCCC1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNC1CCCC1
• InChI: InChI=1S/C18H25FN2O2/c19-15-8-6-14(7-9-15)12-21-11-3-10-18(23,17(21)22)13-20-16-4-1-2-5-16/h6-9,16,20,23H,1-5,10-13H2
• InChIKey: PBMQONRGGKUOGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclopentylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(cyclopentylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(cyclopentylamino)methyl]-1-(4-fluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.460604
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0358922
• LogD (pH = 7.4): -0.0234187
• Log P: 2.151001
• 摩尔折射率: 87.1791 cm^3
• 极化性: 33.986355 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.27
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5