4-{1-[(6-methoxypyridin-3-yl)methyl]azetidin-3-yl}morpholine

• ChemBase编号: 412585
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1(CC(N2CCOCC2)C1)Cc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C14H21N3O2/c1-18-14-3-2-12(8-15-14)9-16-10-13(11-16)17-4-6-19-7-5-17/h2-3,8,13H,4-7,9-11H2,1H3
• InChIKey: OBAZWBIOLCHLBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(6-methoxypyridin-3-yl)methyl]azetidin-3-yl}morpholine
• IUPAC传统名: 4-{1-[(6-methoxypyridin-3-yl)methyl]azetidin-3-yl}morpholine
• 别名: 4-{1-[(6-methoxypyridin-3-yl)methyl]azetidin-3-yl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.571987
• LogD (pH = 7.4): 0.70766574
• Log P: 0.8221426
• 摩尔折射率: 74.0153 cm^3
• 极化性: 28.96771 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.7
• LOG S: 0.48
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4