2-(5-{[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 862223
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(oc(cc1)CN1CC(N(CC(C)C)CC1)CCO)c1c(C#N)cccc1
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(o1)c1ccccc1C#N
• InChI: InChI=1S/C22H29N3O2/c1-17(2)14-25-11-10-24(15-19(25)9-12-26)16-20-7-8-22(27-20)21-6-4-3-5-18(21)13-23/h3-8,17,19,26H,9-12,14-16H2,1-2H3
• InChIKey: OBKPKUMWDAGPCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[3-(2-hydroxyethyl)-4-isobutylpiperazin-1-yl]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15823948
• LogD (pH = 7.4): 1.5237916
• Log P: 2.9192595
• 摩尔折射率: 108.3491 cm^3
• 极化性: 43.20695 Å^3
• 极化表面积: 63.64 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: 2.14
• LOG S: -2.96
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 7