2-(1-benzyl-3-oxopiperazin-2-yl)-N-[(1-phenylcyclopentyl)methyl]acetamide

• ChemBase编号: 720389
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(c2ccccc2)CCCC1)Cc1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C25H31N3O2/c29-23(27-19-25(13-7-8-14-25)21-11-5-2-6-12-21)17-22-24(30)26-15-16-28(22)18-20-9-3-1-4-10-20/h1-6,9-12,22H,7-8,13-19H2,(H,26,30)(H,27,29)
• InChIKey: PNXXMHFIBCKLGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2920065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.00973
• LogD (pH = 7.4): 3.0958543
• Log P: 3.1630397
• 摩尔折射率: 118.3205 cm^3
• 极化性: 46.35383 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.55
• LOG S: -3.07
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7