3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine

• ChemBase编号: 728341
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCOC)CCC2)ncoc1C
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1ncoc1C
• InChI: InChI=1S/C16H22N4O3/c1-12-14(18-11-23-12)16(21)20-6-3-4-13(10-20)15-17-5-7-19(15)8-9-22-2/h5,7,11,13H,3-4,6,8-10H2,1-2H3
• InChIKey: OYPKIHSCARQHDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 3-[1-(2-methoxyethyl)imidazol-2-yl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2531562
• LogD (pH = 7.4): 0.37762544
• Log P: 0.40544617
• 摩尔折射率: 85.3948 cm^3
• 极化性: 32.0074 Å^3
• 极化表面积: 73.39 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: 0
• Log P: -1.0
• LOG S: -1.98
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5