2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 507256
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2cc3c(OCCO3)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H30N2O3/c1-18-4-2-3-5-20(18)16-25-10-9-24(17-21(25)8-11-26)15-19-6-7-22-23(14-19)28-13-12-27-22/h2-7,14,21,26H,8-13,15-17H2,1H3
• InChIKey: AAWCAHDAUPAGLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-methylbenzyl)-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): 0.018170634
• LogD (pH = 7.4): 1.758375
• Log P: 2.942414
• 摩尔折射率: 112.0899 cm^3
• 极化性: 43.670933 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: 4.15
• LOG S: -1.27
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6