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

• ChemBase编号: 761471
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(noc(c1)C)C(=O)N1CCC(c2n(ccn2)Cc2ccncc2)CC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H21N5O2/c1-14-12-17(22-26-14)19(25)23-9-4-16(5-10-23)18-21-8-11-24(18)13-15-2-6-20-7-3-15/h2-3,6-8,11-12,16H,4-5,9-10,13H2,1H3
• InChIKey: FQTCSZCYFYSSPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-[(2-{1-[(5-methylisoxazol-3-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): 0.29629037
• LogD (pH = 7.4): 1.1926817
• Log P: 1.225969
• 摩尔折射率: 97.6936 cm^3
• 极化性: 36.28766 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: -0.82
• LOG S: -1.07
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4