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

• ChemBase编号: 334098
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: C1(=O)C(O)(CNCc2c(F)cccc2)CCCN1CCCc1ccccc1
• Canonical SMILES: Fc1ccccc1CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C22H27FN2O2/c23-20-12-5-4-11-19(20)16-24-17-22(27)13-7-15-25(21(22)26)14-6-10-18-8-2-1-3-9-18/h1-5,8-9,11-12,24,27H,6-7,10,13-17H2
• InChIKey: HAXWRQWBRZDSOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451369
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7665597
• LogD (pH = 7.4): 2.5008974
• Log P: 3.254002
• 摩尔折射率: 104.7345 cm^3
• 极化性: 40.609447 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.72
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8