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

• ChemBase编号: 487493
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: C1(=O)C(O)(CNCc2ccc(F)cc2)CCCN1CCCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C22H27FN2O2/c23-20-11-9-19(10-12-20)16-24-17-22(27)13-5-15-25(21(22)26)14-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-12,24,27H,4-5,8,13-17H2
• InChIKey: QUQMFACHZLAZFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452004
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42256653
• LogD (pH = 7.4): 2.0829043
• Log P: 3.254002
• 摩尔折射率: 104.7345 cm^3
• 极化性: 40.609592 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