2-{4-[(3-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 479845
• 分子式: C22H30N2O
• 平均质量: 338.4864
• 单一同位素质量: 338.23581359
• SMILES: N1(C(CN(Cc2cc(ccc2)C)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1cccc(c1)C
• InChI: InChI=1S/C22H30N2O/c1-18-6-8-20(9-7-18)16-24-12-11-23(17-22(24)10-13-25)15-21-5-3-4-19(2)14-21/h3-9,14,22,25H,10-13,15-17H2,1-2H3
• InChIKey: XTAUIOUSXVEFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3-methylbenzyl)-1-(4-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9813621
• LogD (pH = 7.4): 2.7121904
• Log P: 3.9427028
• 摩尔折射率: 106.1737 cm^3
• 极化性: 41.183987 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: 4.77
• LOG S: -1.98
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6