2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 611558
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: N1(C(CN(Cc2cc3c(OCCO3)cc2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H32N2O5/c1-28-21-11-19(12-22(14-21)29-2)16-26-7-6-25(17-20(26)5-8-27)15-18-3-4-23-24(13-18)31-10-9-30-23/h3-4,11-14,20,27H,5-10,15-17H2,1-2H3
• InChIKey: HSLFARILWHCVKR-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-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3,5-dimethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.12921843
• LogD (pH = 7.4): 1.5933429
• Log P: 2.11365
• 摩尔折射率: 119.9751 cm^3
• 极化性: 46.935966 Å^3
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.71
• LOG S: -0.95
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 6