2-{1-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-2-yl}pyridine

• ChemBase编号: 428563
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)nc(oc1)COc1ccccc1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1coc(n1)COc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-21(24-13-7-5-11-19(24)17-10-4-6-12-22-17)18-14-27-20(23-18)15-26-16-8-2-1-3-9-16/h1-4,6,8-10,12,14,19H,5,7,11,13,15H2
• InChIKey: NDVPKBPFFKWOQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-2-yl}pyridine
• 别名: 2-(1-{[2-(phenoxymethyl)-1,3-oxazol-4-yl]carbonyl}-2-piperidinyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8752809
• LogD (pH = 7.4): 2.8893604
• Log P: 2.8895433
• 摩尔折射率: 99.4908 cm^3
• 极化性: 38.437332 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: 2.24
• LOG S: -4.21
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5