2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 468950
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCCCC1CCn1ccnc1C)C
• InChI: InChI=1S/C19H28N4O2/c1-14(2)12-17-13-18(21-25-17)19(24)23-9-5-4-6-16(23)7-10-22-11-8-20-15(22)3/h8,11,13-14,16H,4-7,9-10,12H2,1-3H3
• InChIKey: LYNTWNDLGJWQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidine
• 别名: 1-[(5-isobutylisoxazol-3-yl)carbonyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4625201
• LogD (pH = 7.4): 2.2304459
• Log P: 2.47539
• 摩尔折射率: 97.8819 cm^3
• 极化性: 36.791996 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.84
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6