2-{4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 773580
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: N1(C(CN(Cc2c(cc3c(c2)OCO3)Cl)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H26ClN3O3/c1-15-3-2-4-17(23-15)12-25-7-6-24(13-18(25)5-8-26)11-16-9-20-21(10-19(16)22)28-14-27-20/h2-4,9-10,18,26H,5-8,11-14H2,1H3
• InChIKey: VZMYBXJMIMKTKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-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): 0.5724838
• LogD (pH = 7.4): 1.9818207
• Log P: 2.1383078
• 摩尔折射率: 108.5754 cm^3
• 极化性: 42.798218 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: 3.13
• LOG S: -1.63
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 6