4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine

• ChemBase编号: 361757
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c([nH]nc1C)C1CCN(Cc2nc(oc2)c2ccccc2)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-13-19-17(22-21-13)14-7-9-23(10-8-14)11-16-12-24-18(20-16)15-5-3-2-4-6-15/h2-6,12,14H,7-11H2,1H3,(H,19,21,22)
• InChIKey: XDUVHOAFVZLTBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.644198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7478182
• LogD (pH = 7.4): 2.378054
• Log P: 2.7181928
• 摩尔折射率: 103.6123 cm^3
• 极化性: 35.629772 Å^3
• 极化表面积: 70.84 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: 1.69
• LOG S: -1.99
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4