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

• ChemBase编号: 862167
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(onc(c1)C)CN1C(CCc2ncccc2)CCCC1
• Canonical SMILES: Cc1noc(c1)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C17H23N3O/c1-14-12-17(21-19-14)13-20-11-5-3-7-16(20)9-8-15-6-2-4-10-18-15/h2,4,6,10,12,16H,3,5,7-9,11,13H2,1H3
• InChIKey: XGRJZAZAWMYZTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6334685
• LogD (pH = 7.4): 1.1255293
• Log P: 2.354639
• 摩尔折射率: 83.7118 cm^3
• 极化性: 32.218056 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -0.76
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5