2-{2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 589031
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C23H30N2O3/c26-19-7-4-12-25(16-19)18-10-13-24(14-11-18)23(28)15-21-20(8-9-22(21)27)17-5-2-1-3-6-17/h1-3,5-6,18-19,26H,4,7-16H2
• InChIKey: VCOPORAPDDMMRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-{2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• 别名: 2-[2-(3-hydroxy-1,4'-bipiperidin-1'-yl)-2-oxoethyl]-3-phenyl-2-cyclopenten-1-one

理论计算性质

JChem

• Acid pKa: 14.883748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3450743
• LogD (pH = 7.4): 0.4082719
• Log P: 1.5199032
• 摩尔折射率: 110.3104 cm^3
• 极化性: 42.704952 Å^3
• 极化表面积: 60.85 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: 2.28
• LOG S: -3.94
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4