1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidine-3-carbonitrile

• ChemBase编号: 601601
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1(Cc2cc(c(cc2)OCC)CO)CC(C#N)CCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)C#N
• InChI: InChI=1S/C16H22N2O2/c1-2-20-16-6-5-13(8-15(16)12-19)10-18-7-3-4-14(9-17)11-18/h5-6,8,14,19H,2-4,7,10-12H2,1H3
• InChIKey: CSFPOTRBNZXYAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidine-3-carbonitrile
• 别名: 1-[4-ethoxy-3-(hydroxymethyl)benzyl]piperidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.673585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80785716
• LogD (pH = 7.4): 1.60329
• Log P: 1.6333965
• 摩尔折射率: 79.8356 cm^3
• 极化性: 30.667625 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.26
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5