1-{1-[3-(4-hydroxyphenyl)benzoyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 694603
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N1CCC(N2CCC(CC2)O)CC1)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C23H28N2O3/c26-21-6-4-17(5-7-21)18-2-1-3-19(16-18)23(28)25-12-8-20(9-13-25)24-14-10-22(27)11-15-24/h1-7,16,20,22,26-27H,8-15H2
• InChIKey: ZPGQFTHTAIQBRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(4-hydroxyphenyl)benzoyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[3-(4-hydroxyphenyl)benzoyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-[(4'-hydroxy-3-biphenylyl)carbonyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.923551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2613386
• LogD (pH = 7.4): 0.31094444
• Log P: 1.5820864
• 摩尔折射率: 111.2223 cm^3
• 极化性: 43.82273 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.39
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3