4-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-N-cyclopentyl-4-oxobutanamide

• ChemBase编号: 604891
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)NC2CCCC2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H24ClN3O3/c20-14-4-3-7-16(12-14)23-11-10-22(13-19(23)26)18(25)9-8-17(24)21-15-5-1-2-6-15/h3-4,7,12,15H,1-2,5-6,8-11,13H2,(H,21,24)
• InChIKey: KECXGSHPOKRKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-N-cyclopentyl-4-oxobutanamide
• IUPAC传统名: 4-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-N-cyclopentyl-4-oxobutanamide
• 别名: 4-[4-(3-chlorophenyl)-3-oxo-1-piperazinyl]-N-cyclopentyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.016756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2222328
• LogD (pH = 7.4): 1.2222328
• Log P: 1.2222328
• 摩尔折射率: 98.5983 cm^3
• 极化性: 38.342415 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: 1.72
• LOG S: -3.42
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5