2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-cyclopentylpropyl)acetamide

• ChemBase编号: 684833
• 分子式: C21H29ClFN3O2
• 平均质量: 409.9252632
• 单一同位素质量: 409.19323308
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC1CCCC1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCCC1CCCC1
• InChI: InChI=1S/C21H29ClFN3O2/c22-17-8-3-9-18(23)16(17)14-26-12-11-25-21(28)19(26)13-20(27)24-10-4-7-15-5-1-2-6-15/h3,8-9,15,19H,1-2,4-7,10-14H2,(H,24,27)(H,25,28)
• InChIKey: HJADLAVOEVDKHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-cyclopentylpropyl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-cyclopentylpropyl)acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(3-cyclopentylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.762887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1211145
• LogD (pH = 7.4): 3.2079315
• Log P: 3.209165
• 摩尔折射率: 108.1276 cm^3
• 极化性: 42.006916 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.9
• LOG S: -2.86
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8