N-cyclooctyl-4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butanamide

• ChemBase编号: 665352
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)NC2CCCCCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(NC1CCCCCCC1)CCC(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C22H31N3O3/c26-20(23-18-9-5-2-1-3-6-10-18)13-14-21(27)24-15-16-25(22(28)17-24)19-11-7-4-8-12-19/h4,7-8,11-12,18H,1-3,5-6,9-10,13-17H2,(H,23,26)
• InChIKey: AQDDXOAFFPNKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butanamide
• IUPAC传统名: N-cyclooctyl-4-oxo-4-(3-oxo-4-phenylpiperazin-1-yl)butanamide
• 别名: N-cyclooctyl-4-oxo-4-(3-oxo-4-phenyl-1-piperazinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.107079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9518942
• LogD (pH = 7.4): 1.9518942
• Log P: 1.9518942
• 摩尔折射率: 107.5965 cm^3
• 极化性: 41.95429 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5