4-(furan-3-ylmethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 376430
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1ccccc1)Cc1cocc1
• InChI: InChI=1S/C21H26N4O3/c26-20(24-11-9-23(10-12-24)18-4-2-1-3-5-18)14-19-21(27)22-7-8-25(19)15-17-6-13-28-16-17/h1-6,13,16,19H,7-12,14-15H2,(H,22,27)
• InChIKey: VSSYASBZFQJUBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-ylmethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-(furan-3-ylmethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(3-furylmethyl)-3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.696002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5283767
• LogD (pH = 7.4): 1.069833
• Log P: 1.0836816
• 摩尔折射率: 106.6421 cm^3
• 极化性: 40.67983 Å^3
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.1
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 5