1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 864790
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n(c(nc1)C)C)CN1CCC(Cc2cc(no2)c2ccccc2)(CC1)O
• Canonical SMILES: Cn1c(cnc1C)CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-16-22-14-18(24(16)2)15-25-10-8-21(26,9-11-25)13-19-12-20(23-27-19)17-6-4-3-5-7-17/h3-7,12,14,26H,8-11,13,15H2,1-2H3
• InChIKey: ZDYXEHODTGTIDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(2,3-dimethylimidazol-4-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-[(3-phenyl-5-isoxazolyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7144595
• LogD (pH = 7.4): 1.01365
• Log P: 1.4067979
• 摩尔折射率: 105.946 cm^3
• 极化性: 41.424923 Å^3
• 极化表面积: 67.32 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: 1.13
• LOG S: -4.26
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5