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

• ChemBase编号: 713465
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2cc(no2)c2ccccc2)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-23-18(13-25)20-21-19(23)15-8-5-9-24(11-15)12-16-10-17(22-26-16)14-6-3-2-4-7-14/h2-4,6-7,10,15,25H,5,8-9,11-13H2,1H3
• InChIKey: GFUFMVPCXRBNBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.82828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5513974
• LogD (pH = 7.4): 0.21472532
• Log P: 1.2315103
• 摩尔折射率: 100.9779 cm^3
• 极化性: 38.77437 Å^3
• 极化表面积: 80.21 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: 0.44
• LOG S: -1.15
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5