2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 786756
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2cc3c(c(c2)OC)OCO3)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C23H30N2O4/c1-17-5-3-4-6-19(17)14-25-9-8-24(15-20(25)7-10-26)13-18-11-21(27-2)23-22(12-18)28-16-29-23/h3-6,11-12,20,26H,7-10,13-16H2,1-2H3
• InChIKey: NQFVLZGHMFHKNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.012183456
• LogD (pH = 7.4): 1.7621447
• Log P: 2.8948436
• 摩尔折射率: 113.3626 cm^3
• 极化性: 44.339226 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.78
• LOG S: -0.67
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6