2-ethoxy-5-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}pyridine

• ChemBase编号: 658065
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: N1(CC(N2CCCCC2)C1)Cc1cnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cn1)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C16H25N3O/c1-2-20-16-7-6-14(10-17-16)11-18-12-15(13-18)19-8-4-3-5-9-19/h6-7,10,15H,2-5,8-9,11-13H2,1H3
• InChIKey: CRAFTJUSUQVVCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-ethoxy-5-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}pyridine
• 别名: 2-ethoxy-5-[(3-piperidin-1-ylazetidin-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.66654664
• LogD (pH = 7.4): 1.0758474
• Log P: 2.247817
• 摩尔折射率: 81.8314 cm^3
• 极化性: 31.964676 Å^3
• 极化表面积: 28.6 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: 1.49
• LOG S: -1.47
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5