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

• ChemBase编号: 513792
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: N1(C(=O)CN(CCC(=O)NC2CCCCC2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1CCCCC1)CCN1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H26ClN3O2/c20-15-5-4-8-17(13-15)23-12-11-22(14-19(23)25)10-9-18(24)21-16-6-2-1-3-7-16/h4-5,8,13,16H,1-3,6-7,9-12,14H2,(H,21,24)
• InChIKey: IGKZENBMHOBDNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2585125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6859266
• LogD (pH = 7.4): 2.311784
• Log P: 2.3300405
• 摩尔折射率: 98.8188 cm^3
• 极化性: 38.61815 Å^3
• 极化表面积: 52.65 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: 3.04
• LOG S: -4.45
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5