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

• ChemBase编号: 699776
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCC(CC1)c1nncn1C)C
• InChI: InChI=1S/C20H25N5OS/c1-14-18(22-20(26-14)16-4-6-17(27-3)7-5-16)12-25-10-8-15(9-11-25)19-23-21-13-24(19)2/h4-7,13,15H,8-12H2,1-3H3
• InChIKey: HDNWDDUIECTLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 4-(4-methyl-1,2,4-triazol-3-yl)-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine
• 别名: 1-({5-methyl-2-[4-(methylthio)phenyl]-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): 0.121516794
• LogD (pH = 7.4): 1.8344245
• Log P: 2.328076
• 摩尔折射率: 122.1027 cm^3
• 极化性: 42.287525 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: 2.86
• LOG S: -3.43
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5