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

• ChemBase编号: 484002
• 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)NCc1cc(ccc1)C)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCc1cccc(c1)C
• InChI: InChI=1S/C19H27N3O2/c1-14-5-4-6-15(11-14)13-21-18(23)12-17-19(24)20-9-10-22(17)16-7-2-3-8-16/h4-6,11,16-17H,2-3,7-10,12-13H2,1H3,(H,20,24)(H,21,23)
• InChIKey: YMMQMOPHPSCPSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.217752
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2067564
• LogD (pH = 7.4): 1.4564427
• Log P: 1.8496435
• 摩尔折射率: 94.1378 cm^3
• 极化性: 36.673595 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: 2.97
• LOG S: -2.06
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5