4-[2-oxo-4-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)piperazin-1-yl]benzonitrile

• ChemBase编号: 537436
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)CN(C(=O)CSCCN2CCCC2)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CSCCN1CCCC1
• InChI: InChI=1S/C19H24N4O2S/c20-13-16-3-5-17(6-4-16)23-10-9-22(14-18(23)24)19(25)15-26-12-11-21-7-1-2-8-21/h3-6H,1-2,7-12,14-15H2
• InChIKey: QXDJSHSSHYJURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-oxo-4-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)piperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[2-oxo-4-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)piperazin-1-yl]benzonitrile
• 别名: 4-[2-oxo-4-({[2-(1-pyrrolidinyl)ethyl]thio}acetyl)-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 15.300043
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4745243
• LogD (pH = 7.4): -0.8257018
• Log P: 0.65631753
• 摩尔折射率: 103.7332 cm^3
• 极化性: 39.801666 Å^3
• 极化表面积: 67.65 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: 0
• Log P: 2.17
• LOG S: -4.03
• 极化表面积: 67.65 Å^2
• 可自由旋转的化学键: 6