2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-propyl-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 712814
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N(Cc1ccncc1)CCC
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1cocc1)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O3/c1-2-9-24(13-16-3-6-21-7-4-16)19(25)12-18-20(26)22-8-10-23(18)14-17-5-11-27-15-17/h3-7,11,15,18H,2,8-10,12-14H2,1H3,(H,22,26)
• InChIKey: YKNMBOXAUPMHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-propyl-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-propyl-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-propyl-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.673434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07209982
• LogD (pH = 7.4): 0.7162285
• Log P: 0.7315728
• 摩尔折射率: 101.8218 cm^3
• 极化性: 39.366905 Å^3
• 极化表面积: 78.68 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: 1
• Log P: -0.25
• LOG S: -1.7
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 8