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

• ChemBase编号: 791717
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(noc(c1)C)C1N(Cc2cc(OCc3ncccc3)ccc2)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C22H25N3O2/c1-17-13-21(24-27-17)22-10-3-5-12-25(22)15-18-7-6-9-20(14-18)26-16-19-8-2-4-11-23-19/h2,4,6-9,11,13-14,22H,3,5,10,12,15-16H2,1H3
• InChIKey: VSJDHBRWSXJDEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}phenoxymethyl)pyridine
• IUPAC传统名: 2-(3-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}phenoxymethyl)pyridine
• 别名: 2-[(3-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}phenoxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.127463
• LogD (pH = 7.4): 3.5879667
• Log P: 3.777618
• 摩尔折射率: 105.5668 cm^3
• 极化性: 40.7194 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -1.75
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6