2-{4-[1-(2-hydroxyethyl)piperidine-3-carbonyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 486528
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(C1CN(CCC1)CCO)N1CCN(c2c(C#N)cccc2)CC1
• Canonical SMILES: OCCN1CCCC(C1)C(=O)N1CCN(CC1)c1ccccc1C#N
• InChI: InChI=1S/C19H26N4O2/c20-14-16-4-1-2-6-18(16)22-8-10-23(11-9-22)19(25)17-5-3-7-21(15-17)12-13-24/h1-2,4,6,17,24H,3,5,7-13,15H2
• InChIKey: IXGQJBFMDLDBEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2-hydroxyethyl)piperidine-3-carbonyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[1-(2-hydroxyethyl)piperidine-3-carbonyl]piperazin-1-yl}benzonitrile
• 别名: 2-(4-{[1-(2-hydroxyethyl)piperidin-3-yl]carbonyl}piperazin-1-yl)benzonitrile

理论计算性质

JChem

• Acid pKa: 15.593214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1854272
• LogD (pH = 7.4): -0.5494649
• Log P: 0.96383107
• 摩尔折射率: 98.3941 cm^3
• 极化性: 37.297874 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.77
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4