2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 193869
• 分子式: C22H33NO3
• 平均质量: 359.50232
• 单一同位素质量: 359.24604392
• SMILES: C1(CC(=O)N2CCCCC2)(c2c(OC)cccc2)CC(OCC1)C(C)C
• Canonical SMILES: COc1ccccc1C1(CCOC(C1)C(C)C)CC(=O)N1CCCCC1
• InChI: InChI=1S/C22H33NO3/c1-17(2)20-15-22(11-14-26-20,18-9-5-6-10-19(18)25-3)16-21(24)23-12-7-4-8-13-23/h5-6,9-10,17,20H,4,7-8,11-16H2,1-3H3
• InChIKey: SPYHQHVRPFCZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[2-isopropyl-4-(2-methoxyphenyl)oxan-4-yl]-1-(piperidin-1-yl)ethanone

登记号

• PubChem SID: 164249779
• PubChem CID: 2965350

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4572792
• LogD (pH = 7.4): 3.457287
• Log P: 3.4572873
• 摩尔折射率: 104.1748 cm^3
• 极化性: 40.909996 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 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