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

• ChemBase编号: 697588
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: C1(=O)C(O)(CNCc2cc(F)ccc2)CCCN1CCCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C22H27FN2O2/c23-20-11-4-9-19(15-20)16-24-17-22(27)12-6-14-25(21(22)26)13-5-10-18-7-2-1-3-8-18/h1-4,7-9,11,15,24,27H,5-6,10,12-14,16-17H2
• InChIKey: JKGBSSQBWCVHEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.45187
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46428463
• LogD (pH = 7.4): 2.1439948
• Log P: 3.254002
• 摩尔折射率: 104.7345 cm^3
• 极化性: 40.609577 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