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

• ChemBase编号: 190776
• 分子式: C23H29NO2
• 平均质量: 351.48186
• 单一同位素质量: 351.21982917
• SMILES: C(=O)(CC(c1ccc(OC(C)C)cc1)c1ccccc1)N1CCCCC1
• Canonical SMILES: CC(Oc1ccc(cc1)C(c1ccccc1)CC(=O)N1CCCCC1)C
• InChI: InChI=1S/C23H29NO2/c1-18(2)26-21-13-11-20(12-14-21)22(19-9-5-3-6-10-19)17-23(25)24-15-7-4-8-16-24/h3,5-6,9-14,18,22H,4,7-8,15-17H2,1-2H3
• InChIKey: CMAIZDJRASESOL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246686
• PubChem CID: 2946524

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5828724
• LogD (pH = 7.4): 4.5828733
• Log P: 4.5828733
• 摩尔折射率: 105.9984 cm^3
• 极化性: 41.356808 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds