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

• ChemBase编号: 725033
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(cc(o1)CN1CC(OCc2ncccc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)COC1CCCN(C1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-2-7-17(8-3-1)21-13-20(26-23-21)15-24-12-6-10-19(14-24)25-16-18-9-4-5-11-22-18/h1-5,7-9,11,13,19H,6,10,12,14-16H2
• InChIKey: QUWVEVLAHHFOQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86193013
• LogD (pH = 7.4): 2.617072
• Log P: 3.2391264
• 摩尔折射率: 100.8726 cm^3
• 极化性: 40.353123 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: 1.94
• LOG S: -1.1
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6