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

• ChemBase编号: 487078
• 分子式: C16H21FN2O2
• 平均质量: 292.3485432
• 单一同位素质量: 292.15870614
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(CNC1CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O2/c17-13-4-2-12(3-5-13)10-19-9-1-8-16(21,15(19)20)11-18-14-6-7-14/h2-5,14,18,21H,1,6-11H2
• InChIKey: QLKLEGCSOGXXER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452231
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7837483
• LogD (pH = 7.4): -0.324268
• Log P: 1.2618636
• 摩尔折射率: 77.9771 cm^3
• 极化性: 30.315113 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: 1.58
• LOG S: -2.66
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5