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

• ChemBase编号: 686577
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c2c(nc(o2)C)C)n(nc(n1)CC1CCN(CC1)C)Cc1ccccc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1oc(nc1C)C)Cc1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-15-20(27-16(2)22-15)21-23-19(13-17-9-11-25(3)12-10-17)24-26(21)14-18-7-5-4-6-8-18/h4-8,17H,9-14H2,1-3H3
• InChIKey: MEQQAMDVECXEGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34786507
• LogD (pH = 7.4): 1.3413466
• Log P: 2.862533
• 摩尔折射率: 128.3946 cm^3
• 极化性: 41.01152 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: 2.52
• LOG S: -3.01
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5