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

• ChemBase编号: 401249
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: N1(C(CN(Cc2ccncc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccncc1
• InChI: InChI=1S/C17H23N3OS/c21-9-3-17-13-19(11-15-1-5-18-6-2-15)7-8-20(17)12-16-4-10-22-14-16/h1-2,4-6,10,14,17,21H,3,7-9,11-13H2
• InChIKey: ZASZYFDYOWOCSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0166836
• LogD (pH = 7.4): 0.76091474
• Log P: 1.4786296
• 摩尔折射率: 91.0402 cm^3
• 极化性: 35.34153 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 1.93
• LOG S: -0.9
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6