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

• ChemBase编号: 433213
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c2c(onc2)C)nc(nn1CCc1ccccc1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1cnoc1C)CCc1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-16-19(15-22-27-16)21-23-20(14-18-8-11-25(2)12-9-18)24-26(21)13-10-17-6-4-3-5-7-17/h3-7,15,18H,8-14H2,1-2H3
• InChIKey: CFUIIKJDATWDEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25786573
• LogD (pH = 7.4): 1.9450548
• Log P: 3.4720654
• 摩尔折射率: 130.1222 cm^3
• 极化性: 41.01304 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.61
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6