2-[4-(2H-1,3-benzodioxol-4-ylmethyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 510745
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(CN(Cc2c3OCOc3ccc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cccc2c1OCO2
• InChI: InChI=1S/C21H27N3O3/c1-16-4-2-6-18(22-16)13-24-10-9-23(14-19(24)8-11-25)12-17-5-3-7-20-21(17)27-15-26-20/h2-7,19,25H,8-15H2,1H3
• InChIKey: ISCQZBHOBMLANI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-4-ylmethyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-4-ylmethyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{4-(1,3-benzodioxol-4-ylmethyl)-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34409782
• LogD (pH = 7.4): 1.2604403
• Log P: 1.5342631
• 摩尔折射率: 103.7706 cm^3
• 极化性: 40.921875 Å^3
• 极化表面积: 58.06 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: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -1.28
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 6