2-[4-(2,2-dimethylpropyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 451740
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: N1(C(CN(CC(C)(C)C)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)CC(C)(C)C
• InChI: InChI=1S/C19H32N2O2/c1-19(2,3)15-20-9-10-21(17(14-20)8-11-22)13-16-6-5-7-18(12-16)23-4/h5-7,12,17,22H,8-11,13-15H2,1-4H3
• InChIKey: BFXVPHCUZGKZTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,2-dimethylpropyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,2-dimethylpropyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(2,2-dimethylpropyl)-1-(3-methoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46851856
• LogD (pH = 7.4): 1.1856662
• Log P: 2.6560197
• 摩尔折射率: 96.0842 cm^3
• 极化性: 37.899403 Å^3
• 极化表面积: 35.94 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: 3.71
• LOG S: -1.04
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6