6-({3-[3-(3-methylphenyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline

• ChemBase编号: 862093
• 分子式: C26H25N3O3
• 平均质量: 427.495
• 单一同位素质量: 427.18959168
• SMILES: c1(C(=O)N2CC(c3cc(ccc3)C)CCC2)noc(c1)COc1cc2c(nccc2)cc1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1noc(c1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C26H25N3O3/c1-18-5-2-6-19(13-18)21-8-4-12-29(16-21)26(30)25-15-23(32-28-25)17-31-22-9-10-24-20(14-22)7-3-11-27-24/h2-3,5-7,9-11,13-15,21H,4,8,12,16-17H2,1H3
• InChIKey: WHCNNNRHEZRREL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({3-[3-(3-methylphenyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• IUPAC传统名: 6-({3-[3-(3-methylphenyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• 别名: 6-[(3-{[3-(3-methylphenyl)-1-piperidinyl]carbonyl}-5-isoxazolyl)methoxy]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4762783
• LogD (pH = 7.4): 4.5279512
• Log P: 4.528656
• 摩尔折射率: 122.6242 cm^3
• 极化性: 47.71222 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -6.61
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5