2-(1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidin-2-yl)pyridine

• ChemBase编号: 770685
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: n1c(cc(o1)CN1C(c2ncccc2)CCCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C21H23N3O/c1-16-8-10-17(11-9-16)20-14-18(25-23-20)15-24-13-5-3-7-21(24)19-6-2-4-12-22-19/h2,4,6,8-12,14,21H,3,5,7,13,15H2,1H3
• InChIKey: LEMVLTFKPZSYJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidin-2-yl)pyridine
• 别名: 2-(1-{[3-(4-methylphenyl)-5-isoxazolyl]methyl}-2-piperidinyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.726073
• LogD (pH = 7.4): 4.196123
• Log P: 4.3962812
• 摩尔折射率: 99.5464 cm^3
• 极化性: 39.612057 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -1.56
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4