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

• ChemBase编号: 470351
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: n1(c(nnc1SCc1cc(no1)C1CCCCC1)CC1CCNCC1)C
• Canonical SMILES: Cn1c(SCc2onc(c2)C2CCCCC2)nnc1CC1CCNCC1
• InChI: InChI=1S/C19H29N5OS/c1-24-18(11-14-7-9-20-10-8-14)21-22-19(24)26-13-16-12-17(23-25-16)15-5-3-2-4-6-15/h12,14-15,20H,2-11,13H2,1H3
• InChIKey: ZNQGUCJFIJMGSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.67

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3919608
• LogD (pH = 7.4): 0.06535338
• Log P: 2.8399181
• 摩尔折射率: 107.7343 cm^3
• 极化性: 40.52805 Å^3
• 极化表面积: 68.77 Å^2