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

• ChemBase编号: 698201
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: n1(c(nnc1SCc1c(onc1C)C)CC1CCNCC1)C
• Canonical SMILES: Cc1onc(c1CSc1nnc(n1C)CC1CCNCC1)C
• InChI: InChI=1S/C15H23N5OS/c1-10-13(11(2)21-19-10)9-22-15-18-17-14(20(15)3)8-12-4-6-16-7-5-12/h12,16H,4-9H2,1-3H3
• InChIKey: KRUSVXDTODDRJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0700452
• LogD (pH = 7.4): -1.6126817
• Log P: 1.1618835
• 摩尔折射率: 91.6503 cm^3
• 极化性: 33.824646 Å^3
• 极化表面积: 68.77 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: 1
• Log P: 0.08
• LOG S: -1.92
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5