1-methyl-4-({2-[4-(pyrimidin-2-yloxy)phenyl]-1H-imidazol-1-yl}methyl)piperidin-4-ol

• ChemBase编号: 576518
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(ncc1)c1ccc(Oc2ncccn2)cc1)CC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)Cn1ccnc1c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C20H23N5O2/c1-24-12-7-20(26,8-13-24)15-25-14-11-21-18(25)16-3-5-17(6-4-16)27-19-22-9-2-10-23-19/h2-6,9-11,14,26H,7-8,12-13,15H2,1H3
• InChIKey: FXPUAZSVODTPNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({2-[4-(pyrimidin-2-yloxy)phenyl]-1H-imidazol-1-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-methyl-4-({2-[4-(pyrimidin-2-yloxy)phenyl]imidazol-1-yl}methyl)piperidin-4-ol
• 别名: 1-methyl-4-({2-[4-(pyrimidin-2-yloxy)phenyl]-1H-imidazol-1-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.249883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0076504
• LogD (pH = 7.4): 0.22467758
• Log P: 1.6192578
• 摩尔折射率: 113.4952 cm^3
• 极化性: 40.17667 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.72
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5