4-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 858524
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(Cn2nnc(c2)C(C)(C)C)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C19H29N5O2/c1-5-6-15-11-16(21-26-15)18(25)23-9-7-14(8-10-23)12-24-13-17(20-22-24)19(2,3)4/h11,13-14H,5-10,12H2,1-4H3
• InChIKey: LKKMKNKAMGTTJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 4-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 4-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(5-propylisoxazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4366567
• LogD (pH = 7.4): 3.4366603
• Log P: 3.4366603
• 摩尔折射率: 112.1678 cm^3
• 极化性: 37.68973 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.52
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6