1-({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)piperidine-4-carbonitrile

• ChemBase编号: 456054
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(Cc2c(OCC(CN3CCCCC3)O)cccc2)CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1ccccc1OCC(CN1CCCCC1)O
• InChI: InChI=1S/C21H31N3O2/c22-14-18-8-12-24(13-9-18)15-19-6-2-3-7-21(19)26-17-20(25)16-23-10-4-1-5-11-23/h2-3,6-7,18,20,25H,1,4-5,8-13,15-17H2
• InChIKey: KGOGFPUWZRTGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)piperidine-4-carbonitrile
• IUPAC传统名: 1-({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)piperidine-4-carbonitrile
• 别名: 1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)benzyl]piperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.079105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9894404
• LogD (pH = 7.4): 0.33818597
• Log P: 2.1267066
• 摩尔折射率: 104.5487 cm^3
• 极化性: 40.68302 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.16
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7