4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine

• ChemBase编号: 864166
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)C3CCCCC3)CC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC(CC1)n1nnc(c1)C1CCCCC1)C
• InChI: InChI=1S/C19H27N5O2/c1-13-18(14(2)26-21-13)19(25)23-10-8-16(9-11-23)24-12-17(20-22-24)15-6-4-3-5-7-15/h12,15-16H,3-11H2,1-2H3
• InChIKey: FCQYZBTZRWWKMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 4-(4-cyclohexyl-1,2,3-triazol-1-yl)-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine
• 别名: 4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0684412
• LogD (pH = 7.4): 2.068454
• Log P: 2.0684543
• 摩尔折射率: 110.6881 cm^3
• 极化性: 36.969055 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.98
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3