1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[3-oxo-3-(pyrrolidin-1-yl)propyl]amino}methyl)piperidin-2-one

• ChemBase编号: 615817
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCCC(=O)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCCC(=O)N1CCCC1
• InChI: InChI=1S/C20H28FN3O3/c21-17-6-4-16(5-7-17)14-24-13-3-9-20(27,19(24)26)15-22-10-8-18(25)23-11-1-2-12-23/h4-7,22,27H,1-3,8-15H2
• InChIKey: DXDWSONFVZHRBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[3-oxo-3-(pyrrolidin-1-yl)propyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[3-oxo-3-(pyrrolidin-1-yl)propyl]amino}methyl)piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-{[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl}piperidin-2-one (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.451461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3667238
• LogD (pH = 7.4): -0.766956
• Log P: 0.5575021
• 摩尔折射率: 100.7065 cm^3
• 极化性: 38.911095 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.45
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7