2-[4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 754102
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: N1(C(CN(Cc2cnccc2)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cccnc1
• InChI: InChI=1S/C17H23N3OS/c21-9-5-16-13-19(12-15-3-1-6-18-11-15)7-8-20(16)14-17-4-2-10-22-17/h1-4,6,10-11,16,21H,5,7-9,12-14H2
• InChIKey: GXVDICFFCQEVES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(3-pyridinylmethyl)-1-(2-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97068244
• LogD (pH = 7.4): 0.8062386
• Log P: 1.611069
• 摩尔折射率: 90.8243 cm^3
• 极化性: 35.344444 Å^3
• 极化表面积: 39.6 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -0.44
• 极化表面积: 39.6 Å^2