4-{5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

• ChemBase编号: 752322
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1n(c(nc1c1ccccc1)CCc1c(onc1C)C)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CCc1c(C)noc1C)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-15-19(16(2)27-24-15)9-10-20-22-21(17-7-5-4-6-8-17)23-26(20)18-11-13-25(3)14-12-18/h4-8,18H,9-14H2,1-3H3
• InChIKey: JZTHWJOHACPGOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1423087
• LogD (pH = 7.4): 1.849085
• Log P: 3.3174787
• 摩尔折射率: 129.9445 cm^3
• 极化性: 40.920063 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.76
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5