1-(4-cyclopentylpiperazin-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 550829
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C(=O)(N1CCN(CC1)C1CCCC1)CC(c1c(O)cccc1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C(c1ccccc1O)CC(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H30N2O3/c27-20-11-9-18(10-12-20)22(21-7-3-4-8-23(21)28)17-24(29)26-15-13-25(14-16-26)19-5-1-2-6-19/h3-4,7-12,19,22,27-28H,1-2,5-6,13-17H2
• InChIKey: SLTGIXALXZDYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentylpiperazin-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-(4-cyclopentylpiperazin-1-yl)-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
• 别名: 2-[3-(4-cyclopentyl-1-piperazinyl)-1-(4-hydroxyphenyl)-3-oxopropyl]phenol

理论计算性质

JChem

• Acid pKa: 9.110918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2076802
• LogD (pH = 7.4): 2.9670496
• Log P: 3.3514698
• 摩尔折射率: 114.6509 cm^3
• 极化性: 44.504726 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.24
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5