4-[({[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}amino)methyl]benzonitrile

• ChemBase编号: 563967
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C1(=O)C(O)(CNCc2ccc(C#N)cc2)CCCN1CCCc1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c24-16-20-9-11-21(12-10-20)17-25-18-23(28)13-5-15-26(22(23)27)14-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-12,25,28H,4-5,8,13-15,17-18H2
• InChIKey: GLRHMCDRYCWTOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 42.795948 Å^3
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.4520035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13619956
• LogD (pH = 7.4): 1.7966601
• Log P: 2.9673963
• 摩尔折射率: 110.2397 cm^3

Provided by Chembridge

• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.51