4-(furan-3-ylmethyl)-3-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 332056
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)Oc1cccnc1)Cc1cocc1
• InChI: InChI=1S/C21H26N4O4/c26-20(24-8-3-17(4-9-24)29-18-2-1-6-22-13-18)12-19-21(27)23-7-10-25(19)14-16-5-11-28-15-16/h1-2,5-6,11,13,15,17,19H,3-4,7-10,12,14H2,(H,23,27)
• InChIKey: YEBOEWRJZIUKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-ylmethyl)-3-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-(furan-3-ylmethyl)-3-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}piperazin-2-one
• 别名: 4-(3-furylmethyl)-3-{2-oxo-2-[4-(3-pyridinyloxy)-1-piperidinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.577815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8399198
• LogD (pH = 7.4): -0.2347717
• Log P: -0.22001944
• 摩尔折射率: 105.9208 cm^3
• 极化性: 41.187412 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -0.69
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6