2-(1-benzyl-3-oxopiperazin-2-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide

• ChemBase编号: 656002
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1(CO)CCCC1)Cc1ccccc1
• Canonical SMILES: OCC1(CCCC1)NC(=O)CC1N(CCNC1=O)Cc1ccccc1
• InChI: InChI=1S/C19H27N3O3/c23-14-19(8-4-5-9-19)21-17(24)12-16-18(25)20-10-11-22(16)13-15-6-2-1-3-7-15/h1-3,6-7,16,23H,4-5,8-14H2,(H,20,25)(H,21,24)
• InChIKey: COWTVCAOWGNCTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.913012
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.42667267
• LogD (pH = 7.4): 0.5235349
• Log P: 0.5698888
• 摩尔折射率: 95.2785 cm^3
• 极化性: 37.378067 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.18
• LOG S: -2.88
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6