4-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 861640
• 分子式: C16H22N2O
• 平均质量: 258.35868
• 单一同位素质量: 258.17321333
• SMILES: N1(CC(CO)(CCC1)CC)Cc1ccc(C#N)cc1
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C16H22N2O/c1-2-16(13-19)8-3-9-18(12-16)11-15-6-4-14(10-17)5-7-15/h4-7,19H,2-3,8-9,11-13H2,1H3
• InChIKey: QZAFAGUFWSVRPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}benzonitrile
• 别名: 4-{[3-ethyl-3-(hydroxymethyl)-1-piperidinyl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.071734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4545798
• LogD (pH = 7.4): 1.267261
• Log P: 2.5278761
• 摩尔折射率: 77.7097 cm^3
• 极化性: 30.156584 Å^3
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.09
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 4