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

• ChemBase编号: 640772
• 分子式: C26H37N3O
• 平均质量: 407.59148
• 单一同位素质量: 407.29366282
• SMILES: N1(Cc2c(C)cccc2)C(CN(C2CCN(c3c(C)cccc3)CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C26H37N3O/c1-21-7-3-5-9-23(21)19-28-16-17-29(20-25(28)13-18-30)24-11-14-27(15-12-24)26-10-6-4-8-22(26)2/h3-10,24-25,30H,11-20H2,1-2H3
• InChIKey: XKBMIVOEZHVQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-4-[1-(2-methylphenyl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-4-[1-(2-methylphenyl)piperidin-4-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-methylbenzyl)-4-[1-(2-methylphenyl)-4-piperidinyl]-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): 0.8811221
• LogD (pH = 7.4): 2.5273483
• Log P: 4.136156
• 摩尔折射率: 127.5107 cm^3
• 极化性: 48.952946 Å^3
• 极化表面积: 29.95 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: 4.97
• LOG S: -3.81
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6