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

• ChemBase编号: 193847
• 分子式: C20H31NO2
• 平均质量: 317.46564
• 单一同位素质量: 317.23547924
• SMILES: C(=O)(CC(c1ccc(OC(C)C)cc1)C(C)C)N1CCCCC1
• Canonical SMILES: CC(C(c1ccc(cc1)OC(C)C)CC(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H31NO2/c1-15(2)19(14-20(22)21-12-6-5-7-13-21)17-8-10-18(11-9-17)23-16(3)4/h8-11,15-16,19H,5-7,12-14H2,1-4H3
• InChIKey: WXLJHPWRAQERJU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249757
• PubChem CID: 3782050

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1806517
• LogD (pH = 7.4): 4.180657
• Log P: 4.180657
• 摩尔折射率: 95.053 cm^3
• 极化性: 37.27358 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