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

• ChemBase编号: 498239
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: N1(Cc2c(C)cccc2)C(CN(C2CCN(c3c(OC)cccc3)CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)C1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C26H37N3O2/c1-21-7-3-4-8-22(21)19-28-16-17-29(20-24(28)13-18-30)23-11-14-27(15-12-23)25-9-5-6-10-26(25)31-2/h3-10,23-24,30H,11-20H2,1-2H3
• InChIKey: UWPBSMRLJVODTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2930421
• LogD (pH = 7.4): 1.9213878
• Log P: 3.4650633
• 摩尔折射率: 128.9327 cm^3
• 极化性: 49.680855 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.61
• LOG S: -3.36
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6