2-(4-hydroxyphenyl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 787632
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(C1CN(C2CCN(C(=O)Cc3ccc(cc3)O)CC2)CCC1)N1CCCC1
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H33N3O3/c27-21-7-5-18(6-8-21)16-22(28)24-14-9-20(10-15-24)26-13-3-4-19(17-26)23(29)25-11-1-2-12-25/h5-8,19-20,27H,1-4,9-17H2
• InChIKey: DTCJQPSYLXUQKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-hydroxyphenyl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 4-{2-oxo-2-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.198297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.128436
• LogD (pH = 7.4): -0.82624733
• Log P: 0.5264613
• 摩尔折射率: 113.7977 cm^3
• 极化性: 43.99579 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.05
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4