1-(3-methoxy-4-{3-[2-(pyridin-3-yl)piperidin-1-yl]propoxy}phenyl)ethan-1-one

• ChemBase编号: 216797
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(c2cnccc2)CCCC1)CCCOc1c(cc(C(=O)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCCCN1CCCCC1c1cccnc1)C(=O)C
• InChI: InChI=1S/C22H28N2O3/c1-17(25)18-9-10-21(22(15-18)26-2)27-14-6-13-24-12-4-3-8-20(24)19-7-5-11-23-16-19/h5,7,9-11,15-16,20H,3-4,6,8,12-14H2,1-2H3
• InChIKey: GBKABQYFPHCHBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxy-4-{3-[2-(pyridin-3-yl)piperidin-1-yl]propoxy}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-methoxy-4-{3-[2-(pyridin-3-yl)piperidin-1-yl]propoxy}phenyl)ethanone

登记号

• PubChem SID: 164272707
• PubChem CID: 16406998

理论计算性质

• Acid pKa: 16.14218
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42938972
• LogD (pH = 7.4): 2.1613717
• Log P: 2.711089
• 摩尔折射率: 106.5396 cm^3
• 极化性: 41.480858 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds