2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidine-3-carbonyl}pyridine

• ChemBase编号: 778259
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(onc1C)C)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1c(C)noc1C
• InChI: InChI=1S/C17H21N3O2/c1-12-15(13(2)22-19-12)11-20-9-5-6-14(10-20)17(21)16-7-3-4-8-18-16/h3-4,7-8,14H,5-6,9-11H2,1-2H3
• InChIKey: DMQIRXINCQEWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidine-3-carbonyl}pyridine
• 别名: {1-[(3,5-dimethylisoxazol-4-yl)methyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.28647146
• LogD (pH = 7.4): 1.3736088
• Log P: 1.7615545
• 摩尔折射率: 85.3 cm^3
• 极化性: 32.27857 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.38344
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 1.71
• LOG S: -1.84
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5