2-[({1-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 364636
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(noc(c1)COc1ccccc1)C(=O)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccccc1)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C22H23N3O4/c26-22(21-14-20(29-24-21)16-28-18-7-2-1-3-8-18)25-12-9-19(10-13-25)27-15-17-6-4-5-11-23-17/h1-8,11,14,19H,9-10,12-13,15-16H2
• InChIKey: PRTZCFMEERXBNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0497556
• LogD (pH = 7.4): 2.0577922
• Log P: 2.0578957
• 摩尔折射率: 107.3621 cm^3
• 极化性: 40.98884 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.08
• LOG S: -4.39
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7