2-[({1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 558206
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(onc1C)C)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: Cc1onc(c1CN1CCC(CC1)OCc1ccccn1)C
• InChI: InChI=1S/C17H23N3O2/c1-13-17(14(2)22-19-13)11-20-9-6-16(7-10-20)21-12-15-5-3-4-8-18-15/h3-5,8,16H,6-7,9-12H2,1-2H3
• InChIKey: KOLSLPCLIZXSFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.48126
• LogD (pH = 7.4): 0.29876736
• Log P: 1.1595782
• 摩尔折射率: 86.1929 cm^3
• 极化性: 32.905823 Å^3
• 极化表面积: 51.39 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: 1.27
• LOG S: -0.17
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5