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

• ChemBase编号: 743388
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(Cc2c(C#N)cccc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ccccc1C#N
• InChI: InChI=1S/C17H24N2O2/c1-21-10-8-17(14-20)7-4-9-19(13-17)12-16-6-3-2-5-15(16)11-18/h2-3,5-6,20H,4,7-10,12-14H2,1H3
• InChIKey: ITGJXQHACWOIOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}benzonitrile
• 别名: 2-{[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): -0.38112885
• LogD (pH = 7.4): 1.3032571
• Log P: 1.734324
• 摩尔折射率: 84.3896 cm^3
• 极化性: 32.6799 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