{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 381610
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(c(onc1C)C)CN1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: Cc1onc(c1CN1CCC(CC1)C(c1nccn1C)O)C
• InChI: InChI=1S/C16H24N4O2/c1-11-14(12(2)22-18-11)10-20-7-4-13(5-8-20)15(21)16-17-6-9-19(16)3/h6,9,13,15,21H,4-5,7-8,10H2,1-3H3
• InChIKey: DIYGTIKVSNQAHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: {1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: {1-[(3,5-dimethylisoxazol-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2338989
• LogD (pH = 7.4): -0.21485369
• Log P: 0.5035817
• 摩尔折射率: 85.8626 cm^3
• 极化性: 32.323883 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -0.68
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 4