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

• ChemBase编号: 835648
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ncccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCCC(C1)c1nccn1Cc1ccccn1)C
• InChI: InChI=1S/C20H23N5O2/c1-14-18(15(2)27-23-14)20(26)25-10-5-6-16(12-25)19-22-9-11-24(19)13-17-7-3-4-8-21-17/h3-4,7-9,11,16H,5-6,10,12-13H2,1-2H3
• InChIKey: TZPRRAJRHUXIPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(2-{1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-3-piperidinyl}-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): 0.4687023
• LogD (pH = 7.4): 1.1815311
• Log P: 1.2088681
• 摩尔折射率: 101.9809 cm^3
• 极化性: 38.044098 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.31
• LOG S: -1.61
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4