1-[4-(6-methyl-4-methylideneoxan-2-yl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 181941
• 分子式: C21H31NO3
• 平均质量: 345.47574
• 单一同位素质量: 345.23039386
• SMILES: O1C(CC(=C)CC1C)c1ccc(OCC(CN2CCCCC2)O)cc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)C1CC(=C)CC(O1)C
• InChI: InChI=1S/C21H31NO3/c1-16-12-17(2)25-21(13-16)18-6-8-20(9-7-18)24-15-19(23)14-22-10-4-3-5-11-22/h6-9,17,19,21,23H,1,3-5,10-15H2,2H3
• InChIKey: NHCUSKSOSKGMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-methyl-4-methylideneoxan-2-yl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[4-(6-methyl-4-methylideneoxan-2-yl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

登记号

• PubChem SID: 164237851
• PubChem CID: 3732314

理论计算性质

• Acid pKa: 14.079127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09767408
• LogD (pH = 7.4): 1.7667124
• Log P: 3.1961086
• 摩尔折射率: 100.769 cm^3
• 极化性: 39.765156 Å^3
• 极化表面积: 41.93 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

• 简要说明: 4 Diastereomers
• 分类: Rare Derivatives of Natural Compounds