3-{3-cyclohexyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-yn-1-yl}benzonitrile

• ChemBase编号: 378887
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C(#CC1CCCCC1)C(N1CCN(CC1)CCO)c1cc(C#N)ccc1
• Canonical SMILES: OCCN1CCN(CC1)C(c1cccc(c1)C#N)C#CC1CCCCC1
• InChI: InChI=1S/C22H29N3O/c23-18-20-7-4-8-21(17-20)22(10-9-19-5-2-1-3-6-19)25-13-11-24(12-14-25)15-16-26/h4,7-8,17,19,22,26H,1-3,5-6,11-16H2
• InChIKey: GJQCLLYQTNGSTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-cyclohexyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-yn-1-yl}benzonitrile
• IUPAC传统名: 3-{3-cyclohexyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-yn-1-yl}benzonitrile
• 别名: 3-{3-cyclohexyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-yn-1-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4462864
• LogD (pH = 7.4): 3.1591485
• Log P: 3.6536045
• 摩尔折射率: 106.5663 cm^3
• 极化性: 40.909813 Å^3
• 极化表面积: 50.5 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: 3.21
• LOG S: -3.76
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 6