1-{[4-(benzyloxy)phenyl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 770920
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1cn(cc1)CC1(CCN(Cc2ccc(OCc3ccccc3)cc2)CC1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc(cc1)OCc1ccccc1)Cn1cncc1
• InChI: InChI=1S/C23H27N3O2/c27-23(18-26-15-12-24-19-26)10-13-25(14-11-23)16-20-6-8-22(9-7-20)28-17-21-4-2-1-3-5-21/h1-9,12,15,19,27H,10-11,13-14,16-18H2
• InChIKey: PAJUULQPBAMWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(benzyloxy)phenyl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{[4-(benzyloxy)phenyl]methyl}-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-[4-(benzyloxy)benzyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4702224
• LogD (pH = 7.4): 1.6270492
• Log P: 2.6301997
• 摩尔折射率: 111.2309 cm^3
• 极化性: 43.07796 Å^3
• 极化表面积: 50.52 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: 2.34
• LOG S: -2.94
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7