2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 434339
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOc1cnccc1)Cc1oc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCCCOc1cccnc1
• InChI: InChI=1S/C20H26N4O4/c1-15-5-6-17(28-15)14-24-10-9-23-20(26)18(24)12-19(25)22-8-3-11-27-16-4-2-7-21-13-16/h2,4-7,13,18H,3,8-12,14H2,1H3,(H,22,25)(H,23,26)
• InChIKey: QIQPLTCDWSMANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-[3-(3-pyridinyloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.624716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0318923
• LogD (pH = 7.4): -0.29413044
• Log P: -0.27233493
• 摩尔折射率: 103.4847 cm^3
• 极化性: 39.99875 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.14
• LOG S: -1.59
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 9