2-(3-{[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 388569
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(CN(Cc2cc(OCCO)ccc2)CC1)(C)C)c1cc(OC)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCN(C(C1)(C)C)c1cccc(c1)OC
• InChI: InChI=1S/C22H30N2O3/c1-22(2)17-23(16-18-6-4-9-21(14-18)27-13-12-25)10-11-24(22)19-7-5-8-20(15-19)26-3/h4-9,14-15,25H,10-13,16-17H2,1-3H3
• InChIKey: UILOLPZDAOLTCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6435548
• LogD (pH = 7.4): 2.4162128
• Log P: 3.3445895
• 摩尔折射率: 109.425 cm^3
• 极化性: 42.24791 Å^3
• 极化表面积: 45.17 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.6
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7