2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}acetamide

• ChemBase编号: 426687
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCNc1c(cncc1)C)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCCNc1ccncc1C
• InChI: InChI=1S/C19H25N5O3/c1-14-11-20-4-2-16(14)21-5-6-22-18(25)10-17-19(26)23-7-8-24(17)12-15-3-9-27-13-15/h2-4,9,11,13,17H,5-8,10,12H2,1H3,(H,20,21)(H,22,25)(H,23,26)
• InChIKey: BUNOZYNYSQTQAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.569964
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8645746
• LogD (pH = 7.4): -1.2549059
• Log P: -0.30798632
• 摩尔折射率: 102.3639 cm^3
• 极化性: 38.60756 Å^3
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.2
• LOG S: -3.05
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 8