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

• ChemBase编号: 676498
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: N1(C(CN(Cc2cc3c(OCCO3)cc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H32N2O4/c1-18-13-19(3-5-22(18)28-2)16-26-9-8-25(17-21(26)7-10-27)15-20-4-6-23-24(14-20)30-12-11-29-23/h3-6,13-14,21,27H,7-12,15-17H2,1-2H3
• InChIKey: MLIDYSFHDCCXGU-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-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxy-3-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): 0.2331461
• LogD (pH = 7.4): 2.0050304
• Log P: 2.7847428
• 摩尔折射率: 118.5531 cm^3
• 极化性: 46.182373 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: 4.12
• LOG S: -1.55
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6