3-({2-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 819544
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(C(=O)N2CC(c3n(Cc4cnccc4)ccn3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C21H25N5O2/c1-3-18-19(15(2)28-24-18)21(27)26-10-5-7-17(14-26)20-23-9-11-25(20)13-16-6-4-8-22-12-16/h4,6,8-9,11-12,17H,3,5,7,10,13-14H2,1-2H3
• InChIKey: CEZOOHMKXWAWTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0131054
• LogD (pH = 7.4): 1.7987019
• Log P: 1.8279321
• 摩尔折射率: 107.13 cm^3
• 极化性: 39.87905 Å^3
• 极化表面积: 77.05 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: 0.22
• LOG S: -2.16
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5