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

• ChemBase编号: 754710
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: c1(nc(c(o1)C)CN1CCC(c2n(cnn2)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)c1nncn1C)c1ccccc1Cl
• InChI: InChI=1S/C19H22ClN5O/c1-13-17(22-19(26-13)15-5-3-4-6-16(15)20)11-25-9-7-14(8-10-25)18-23-21-12-24(18)2/h3-6,12,14H,7-11H2,1-2H3
• InChIKey: RPSKOQDWTUDPMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13715866
• LogD (pH = 7.4): 1.8383766
• Log P: 2.3039033
• 摩尔折射率: 114.1486 cm^3
• 极化性: 39.294426 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 2.19
• LOG S: -2.77
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4