1-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-phenylethan-1-one

• ChemBase编号: 223280
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: c1(c(c(C(=O)Cc2ccccc2)ccc1O)O)CN1CCCCC1
• Canonical SMILES: O=C(c1ccc(c(c1O)CN1CCCCC1)O)Cc1ccccc1
• InChI: InChI=1S/C20H23NO3/c22-18-10-9-16(19(23)13-15-7-3-1-4-8-15)20(24)17(18)14-21-11-5-2-6-12-21/h1,3-4,7-10,22,24H,2,5-6,11-14H2
• InChIKey: OGEHKOMXODVETQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-phenylethan-1-one
• IUPAC传统名: 1-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-phenylethanone

登记号

• PubChem SID: 164279190
• PubChem CID: 30858765

理论计算性质

• Acid pKa: 6.7073984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7300822
• LogD (pH = 7.4): 2.8350167
• Log P: 2.8620102
• 摩尔折射率: 95.8292 cm^3
• 极化性: 36.710754 Å^3
• 极化表面积: 60.77 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: Rare Derivatives of Natural Compounds