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

• ChemBase编号: 339452
• 分子式: C20H34N2O2
• 平均质量: 334.49616
• 单一同位素质量: 334.26202834
• SMILES: N1(C(CN(CC1)C(CC)CC)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)C(CC)CC
• InChI: InChI=1S/C20H34N2O2/c1-5-18(6-2)22-11-10-21(19(15-22)9-12-23)14-17-7-8-20(24-4)16(3)13-17/h7-8,13,18-19,23H,5-6,9-12,14-15H2,1-4H3
• InChIKey: WFGJGKHMIHUCNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.37
• LOG S: -1.12
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.03955384
• LogD (pH = 7.4): 1.4703041
• Log P: 3.3655648
• 摩尔折射率: 101.1985 cm^3
• 极化性: 39.666355 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1