1-(3-chlorophenyl)-4-cyclopentanecarbonyl-5-methylpiperazin-2-one

• ChemBase编号: 379916
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: N1(C(=O)C2CCCC2)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)C1CCCC1
• InChI: InChI=1S/C17H21ClN2O2/c1-12-10-20(15-8-4-7-14(18)9-15)16(21)11-19(12)17(22)13-5-2-3-6-13/h4,7-9,12-13H,2-3,5-6,10-11H2,1H3
• InChIKey: YULSPNVWMUJFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-cyclopentanecarbonyl-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-cyclopentanecarbonyl-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-(cyclopentylcarbonyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.287698
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.711443
• LogD (pH = 7.4): 2.7114434
• Log P: 2.7114434
• 摩尔折射率: 85.5929 cm^3
• 极化性: 33.41539 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.25
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2