3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 320251
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: C(=O)(N1CCC(CC1)C)CC(c1cc(O)ccc1)c1ccc(cc1)O
• Canonical SMILES: CC1CCN(CC1)C(=O)CC(c1cccc(c1)O)c1ccc(cc1)O
• InChI: InChI=1S/C21H25NO3/c1-15-9-11-22(12-10-15)21(25)14-20(16-5-7-18(23)8-6-16)17-3-2-4-19(24)13-17/h2-8,13,15,20,23-24H,9-12,14H2,1H3
• InChIKey: SPHYIFDYSRRMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
• 别名: 3-[1-(4-hydroxyphenyl)-3-(4-methyl-1-piperidinyl)-3-oxopropyl]phenol

理论计算性质

JChem

• Acid pKa: 9.165839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6469567
• LogD (pH = 7.4): 3.639679
• Log P: 3.64705
• 摩尔折射率: 98.8782 cm^3
• 极化性: 38.180496 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.67
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4