1-{[4-(2-hydroxyethoxy)phenyl]methyl}-4-methylpiperidine-4-carbonitrile

• ChemBase编号: 742374
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N#CC1(CCN(Cc2ccc(cc2)OCCO)CC1)C
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(CC1)(C)C#N
• InChI: InChI=1S/C16H22N2O2/c1-16(13-17)6-8-18(9-7-16)12-14-2-4-15(5-3-14)20-11-10-19/h2-5,19H,6-12H2,1H3
• InChIKey: DIFRZCPLZBMQBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(2-hydroxyethoxy)phenyl]methyl}-4-methylpiperidine-4-carbonitrile
• IUPAC传统名: 1-{[4-(2-hydroxyethoxy)phenyl]methyl}-4-methylpiperidine-4-carbonitrile
• 别名: 1-[4-(2-hydroxyethoxy)benzyl]-4-methylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68270177
• LogD (pH = 7.4): 1.0776471
• Log P: 1.7539431
• 摩尔折射率: 79.2184 cm^3
• 极化性: 30.67386 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: 1.06
• LOG S: -1.36
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5