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

• ChemBase编号: 695676
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C(=O)(N1CCC(N2CCCCC2)CC1)CC(c1cc(O)ccc1)c1ccc(cc1)O
• Canonical SMILES: Oc1cccc(c1)C(c1ccc(cc1)O)CC(=O)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C25H32N2O3/c28-22-9-7-19(8-10-22)24(20-5-4-6-23(29)17-20)18-25(30)27-15-11-21(12-16-27)26-13-2-1-3-14-26/h4-10,17,21,24,28-29H,1-3,11-16,18H2
• InChIKey: RKOVGWLQYYSRLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-1-[4-(piperidin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-1-[4-(piperidin-1-yl)piperidin-1-yl]propan-1-one
• 别名: 3-[3-(1,4'-bipiperidin-1'-yl)-1-(4-hydroxyphenyl)-3-oxopropyl]phenol

理论计算性质

JChem

• Acid pKa: 9.036236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.013196026
• LogD (pH = 7.4): 1.2161301
• Log P: 2.4605043
• 摩尔折射率: 119.7807 cm^3
• 极化性: 46.347767 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: 2.15
• LOG S: -4.6
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5