N-cyclopentyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 501921
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NC1CCCC1
• InChI: InChI=1S/C19H27N3O2/c1-14-6-2-3-7-15(14)13-22-11-10-20-19(24)17(22)12-18(23)21-16-8-4-5-9-16/h2-3,6-7,16-17H,4-5,8-13H2,1H3,(H,20,24)(H,21,23)
• InChIKey: WNRDGRHGBXYGDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cyclopentyl-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cyclopentyl-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.409682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5633005
• LogD (pH = 7.4): 1.7589725
• Log P: 1.8496435
• 摩尔折射率: 94.1378 cm^3
• 极化性: 36.673847 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.82
• LOG S: -1.54
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5