4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 412758
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(CC(CO)(CCC1)CCOC)Cc1ccc(C#N)cc1
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C17H24N2O2/c1-21-10-8-17(14-20)7-2-9-19(13-17)12-16-5-3-15(11-18)4-6-16/h3-6,20H,2,7-10,12-14H2,1H3
• InChIKey: HNNRQNPGUVRXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}benzonitrile
• 别名: 4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.067295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0904423
• LogD (pH = 7.4): 0.669958
• Log P: 1.734324
• 摩尔折射率: 84.3896 cm^3
• 极化性: 32.67952 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.43
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 6