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

• ChemBase编号: 533356
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: C(=O)(CC(c1cc(O)ccc1)c1ccc(cc1)O)N1CCCCC1
• Canonical SMILES: Oc1cccc(c1)C(c1ccc(cc1)O)CC(=O)N1CCCCC1
• InChI: InChI=1S/C20H23NO3/c22-17-9-7-15(8-10-17)19(16-5-4-6-18(23)13-16)14-20(24)21-11-2-1-3-12-21/h4-10,13,19,22-23H,1-3,11-12,14H2
• InChIKey: VBWGBMFDHMXEHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-1-(piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-1-(piperidin-1-yl)propan-1-one
• 别名: 3-[1-(4-hydroxyphenyl)-3-oxo-3-(1-piperidinyl)propyl]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): 3.3599374
• LogD (pH = 7.4): 3.3526597
• Log P: 3.360031
• 摩尔折射率: 94.3296 cm^3
• 极化性: 36.33768 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: 2.18
• LOG S: -4.29
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4