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

• ChemBase编号: 465320
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ncccc3)CC2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H21N5O2/c1-14-12-17(26-22-14)19(25)23-9-5-15(6-10-23)18-21-8-11-24(18)13-16-4-2-3-7-20-16/h2-4,7-8,11-12,15H,5-6,9-10,13H2,1H3
• InChIKey: YRVFVKKGYMFQCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(2-{1-[(3-methylisoxazol-5-yl)carbonyl]piperidin-4-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): 0.019245844
• LogD (pH = 7.4): 0.7444992
• Log P: 0.7734005
• 摩尔折射率: 96.8627 cm^3
• 极化性: 36.287556 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: -1.02
• LOG S: -0.9
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4