2-methyl-5-({3-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine

• ChemBase编号: 442781
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H22N4O3/c1-15-7-8-17(13-23-15)27-14-18-11-19(24-28-18)21(26)25-10-3-2-6-20(25)16-5-4-9-22-12-16/h4-5,7-9,11-13,20H,2-3,6,10,14H2,1H3
• InChIKey: GNUCZLFMUPXVAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({3-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• IUPAC传统名: 2-methyl-5-({3-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)pyridine
• 别名: 2-methyl-5-[(3-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-5-isoxazolyl)methoxy]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5617703
• LogD (pH = 7.4): 1.8346788
• Log P: 1.8390685
• 摩尔折射率: 103.6556 cm^3
• 极化性: 39.32296 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.17
• LOG S: -4.14
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5