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

• ChemBase编号: 743633
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: N1(C(CN(CC1)Cc1ccc(OCc2ccccc2)cc1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C26H37N3O2/c1-27-14-11-24(12-15-27)29-17-16-28(20-25(29)13-18-30)19-22-7-9-26(10-8-22)31-21-23-5-3-2-4-6-23/h2-10,24-25,30H,11-21H2,1H3
• InChIKey: ITIBVDKDQXCLAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6249971
• LogD (pH = 7.4): 0.5172407
• Log P: 2.7849948
• 摩尔折射率: 128.0056 cm^3
• 极化性: 50.149197 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -2.01
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8