2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[3-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 530817
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOc1cnccc1)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCCCOc1cccnc1
• InChI: InChI=1S/C19H24N4O4/c24-18(21-6-2-9-27-16-3-1-5-20-12-16)11-17-19(25)22-7-8-23(17)13-15-4-10-26-14-15/h1,3-5,10,12,14,17H,2,6-9,11,13H2,(H,21,24)(H,22,25)
• InChIKey: ISKSTCKDLRHKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[3-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[3-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-[3-(3-pyridinyloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.515572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0337601
• LogD (pH = 7.4): -0.40758196
• Log P: -0.39189738
• 摩尔折射率: 98.4575 cm^3
• 极化性: 38.237743 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: 1.64
• LOG S: -0.65
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 9