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

• ChemBase编号: 217565
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(c2cnccc2)CCCC1)CCCCOc1cc(C(=O)C)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)OCCCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H28N2O2/c1-18(25)19-8-6-10-21(16-19)26-15-5-4-14-24-13-3-2-11-22(24)20-9-7-12-23-17-20/h6-10,12,16-17,22H,2-5,11,13-15H2,1H3
• InChIKey: RKUSPIIJEPLHLY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273475
• PubChem CID: 16407566

理论计算性质

• Acid pKa: 15.953527
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5878277
• LogD (pH = 7.4): 2.3521733
• Log P: 3.386123
• 摩尔折射率: 104.721 cm^3
• 极化性: 40.81677 Å^3
• 极化表面积: 42.43 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