(5-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 783132
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1(c(nnc1CO)C1CCN(Cc2c(onc2C)C)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1c(C)noc1C
• InChI: InChI=1S/C15H23N5O2/c1-10-13(11(2)22-18-10)8-20-6-4-12(5-7-20)15-17-16-14(9-21)19(15)3/h12,21H,4-9H2,1-3H3
• InChIKey: ZUMXWVASNFMBDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.833868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1528463
• LogD (pH = 7.4): -1.378942
• Log P: -0.5465425
• 摩尔折射率: 86.2314 cm^3
• 极化性: 31.39586 Å^3
• 极化表面积: 80.21 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: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -1.43
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 4