2-[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 595018
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(N2CC(N(Cc3cscc3)CC2)CCO)nc2c(cc1C#N)CCCC2
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)c1nc2CCCCc2cc1C#N
• InChI: InChI=1S/C21H26N4OS/c22-12-18-11-17-3-1-2-4-20(17)23-21(18)25-8-7-24(19(14-25)5-9-26)13-16-6-10-27-15-16/h6,10-11,15,19,26H,1-5,7-9,13-14H2
• InChIKey: UVRQRTICBGBFHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[3-(2-hydroxyethyl)-4-(3-thienylmethyl)-1-piperazinyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6050353
• LogD (pH = 7.4): 3.1597033
• Log P: 3.4220006
• 摩尔折射率: 110.0196 cm^3
• 极化性: 41.43535 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.94
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5