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

• ChemBase编号: 324220
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)NC2CCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C19H25N3O3/c23-17(20-15-6-4-5-7-15)10-11-18(24)21-12-13-22(19(25)14-21)16-8-2-1-3-9-16/h1-3,8-9,15H,4-7,10-14H2,(H,20,23)
• InChIKey: OXIIBSDAPBLOQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.61818814
• LogD (pH = 7.4): 0.6181882
• Log P: 0.6181882
• 摩尔折射率: 93.7935 cm^3
• 极化性: 36.439888 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: 0.99
• LOG S: -2.55
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5