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

• ChemBase编号: 855515
• 分子式: C23H32N2O
• 平均质量: 352.51298
• 单一同位素质量: 352.25146365
• SMILES: N1(Cc2c(C)cccc2)C(CN(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCCc2ccccc2)CCN1Cc1ccccc1C
• InChI: InChI=1S/C23H32N2O/c1-20-8-5-6-12-22(20)18-25-16-15-24(19-23(25)13-17-26)14-7-11-21-9-3-2-4-10-21/h2-6,8-10,12,23,26H,7,11,13-19H2,1H3
• InChIKey: OOCMFKJMLWWWEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-4-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-4-(3-phenylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-methylbenzyl)-4-(3-phenylpropyl)-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): 0.98084676
• LogD (pH = 7.4): 2.5976954
• Log P: 4.1625113
• 摩尔折射率: 110.4885 cm^3
• 极化性: 43.03484 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.86
• LOG S: -2.65
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8