2-(4-{[4-(benzyloxy)phenyl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 359629
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: N1(C(CN(Cc2ccc(OCc3ccccc3)cc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C27H33N3O2/c1-22-6-5-9-25(28-22)19-30-16-15-29(20-26(30)14-17-31)18-23-10-12-27(13-11-23)32-21-24-7-3-2-4-8-24/h2-13,26,31H,14-21H2,1H3
• InChIKey: XWXBNGRTMPCPMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(benzyloxy)phenyl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(benzyloxy)phenyl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-[4-(benzyloxy)benzyl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2146273
• LogD (pH = 7.4): 2.9749207
• Log P: 3.4778316
• 摩尔折射率: 129.0795 cm^3
• 极化性: 50.60222 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.46
• LOG S: -3.13
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 9