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

• ChemBase编号: 849532
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ncccc3)CCC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H21N5O2/c1-14-11-17(22-26-14)19(25)24-9-4-5-15(12-24)18-21-8-10-23(18)13-16-6-2-3-7-20-16/h2-3,6-8,10-11,15H,4-5,9,12-13H2,1H3
• InChIKey: KTEQMTHHRFYUKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(2-{1-[(5-methyl-3-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): 0.7231918
• LogD (pH = 7.4): 1.4360113
• Log P: 1.4633483
• 摩尔折射率: 97.0174 cm^3
• 极化性: 36.29001 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: -0.77
• LOG S: -1.11
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4