3-(2-methoxyphenyl)-1-(piperidin-1-yl)-3-[4-(propan-2-yloxy)phenyl]propan-1-one

• ChemBase编号: 191166
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: C(=O)(CC(c1c(OC)cccc1)c1ccc(OC(C)C)cc1)N1CCCCC1
• Canonical SMILES: COc1ccccc1C(c1ccc(cc1)OC(C)C)CC(=O)N1CCCCC1
• InChI: InChI=1S/C24H31NO3/c1-18(2)28-20-13-11-19(12-14-20)22(21-9-5-6-10-23(21)27-3)17-24(26)25-15-7-4-8-16-25/h5-6,9-14,18,22H,4,7-8,15-17H2,1-3H3
• InChIKey: QSJFUGWSELTKDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-(piperidin-1-yl)-3-[4-(propan-2-yloxy)phenyl]propan-1-one
• IUPAC传统名: 3-(4-isopropoxyphenyl)-3-(2-methoxyphenyl)-1-(piperidin-1-yl)propan-1-one

登记号

• PubChem SID: 164247076
• PubChem CID: 3463297

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4252014
• LogD (pH = 7.4): 4.425202
• Log P: 4.425202
• 摩尔折射率: 112.4616 cm^3
• 极化性: 43.856495 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 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