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

• ChemBase编号: 191057
• 分子式: C24H31NO2
• 平均质量: 365.50844
• 单一同位素质量: 365.23547924
• SMILES: C(=O)(CC(c1ccc(OC(C)C)cc1)c1ccc(cc1)C)N1CCCCC1
• Canonical SMILES: CC(Oc1ccc(cc1)C(c1ccc(cc1)C)CC(=O)N1CCCCC1)C
• InChI: InChI=1S/C24H31NO2/c1-18(2)27-22-13-11-21(12-14-22)23(20-9-7-19(3)8-10-20)17-24(26)25-15-5-4-6-16-25/h7-14,18,23H,4-6,15-17H2,1-3H3
• InChIKey: DEBIMYJEDCTQOP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246967
• PubChem CID: 2956509

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.096294
• LogD (pH = 7.4): 5.0962944
• Log P: 5.0962944
• 摩尔折射率: 111.0396 cm^3
• 极化性: 43.12283 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds