2-{4-[(4-ethylphenyl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 692803
• 分子式: C18H30N2O
• 平均质量: 290.4436
• 单一同位素质量: 290.23581359
• SMILES: N1(C(CN(CC1)Cc1ccc(cc1)CC)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(cc1)CC
• InChI: InChI=1S/C18H30N2O/c1-4-16-5-7-17(8-6-16)13-19-10-11-20(15(2)3)18(14-19)9-12-21/h5-8,15,18,21H,4,9-14H2,1-3H3
• InChIKey: LGMHSZBOUWEOPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-ethylphenyl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-ethylphenyl)methyl]-1-isopropylpiperazin-2-yl}ethanol
• 别名: 2-[4-(4-ethylbenzyl)-1-isopropyl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24500765
• LogD (pH = 7.4): 1.380251
• Log P: 2.92276
• 摩尔折射率: 90.2883 cm^3
• 极化性: 35.325665 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -1.43
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4