3-[({1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 504224
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(coc1C)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1occ(n1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C16H21N3O2/c1-13-18-15(12-20-13)9-19-7-3-5-16(10-19)21-11-14-4-2-6-17-8-14/h2,4,6,8,12,16H,3,5,7,9-11H2,1H3
• InChIKey: BPLXEYAZUOUWSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[(2-methyl-1,3-oxazol-4-yl)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): -0.4701501
• LogD (pH = 7.4): 0.86465245
• Log P: 0.9864603
• 摩尔折射率: 79.939 cm^3
• 极化性: 31.141653 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: 0.43
• LOG S: 0.54
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5