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

• ChemBase编号: 428499
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(C(CN(Cc2cc3c(OCCO3)cc2)CC1)CCO)CCCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H32N2O3/c27-14-10-22-19-25(18-21-8-9-23-24(17-21)29-16-15-28-23)12-13-26(22)11-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-9,17,22,27H,4,7,10-16,18-19H2
• InChIKey: AIPZATLZPMRPKD-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-phenylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-phenylpropyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.091064975
• LogD (pH = 7.4): 1.7757107
• Log P: 3.1622224
• 摩尔折射率: 116.4047 cm^3
• 极化性: 45.518505 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.39
• LOG S: -2.13
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8