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

• ChemBase编号: 217141
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(c2cnccc2)CCCC1)CCCCOc1c(cc(C(=O)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCCCCN1CCCCC1c1cccnc1)C(=O)C
• InChI: InChI=1S/C23H30N2O3/c1-18(26)19-10-11-22(23(16-19)27-2)28-15-6-5-14-25-13-4-3-9-21(25)20-8-7-12-24-17-20/h7-8,10-12,16-17,21H,3-6,9,13-15H2,1-2H3
• InChIKey: RJROGNNLCSDZQC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273051
• PubChem CID: 16407259

理论计算性质

• Acid pKa: 16.142231
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0016653937
• LogD (pH = 7.4): 1.5634198
• Log P: 3.2284517
• 摩尔折射率: 111.1842 cm^3
• 极化性: 43.32391 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 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