2-[4-(2H-1,3-benzodioxol-4-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 749947
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: N1(C(CN(Cc2c3OCOc3ccc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C19H24N2O3S/c22-8-4-17-12-20(6-7-21(17)10-15-5-9-25-13-15)11-16-2-1-3-18-19(16)24-14-23-18/h1-3,5,9,13,17,22H,4,6-8,10-12,14H2
• InChIKey: KPDBUAWWBWZLSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.055516545
• LogD (pH = 7.4): 1.695504
• Log P: 2.3195355
• 摩尔折射率: 98.964 cm^3
• 极化性: 38.70982 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -1.0
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6