N-[1-(hydroxymethyl)cyclopentyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 357360
• 分子式: C15H27N3O3
• 平均质量: 297.39318
• 单一同位素质量: 297.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1(CO)CCCC1)C(C)C
• Canonical SMILES: OCC1(CCCC1)NC(=O)CC1C(=O)NCCN1C(C)C
• InChI: InChI=1S/C15H27N3O3/c1-11(2)18-8-7-16-14(21)12(18)9-13(20)17-15(10-19)5-3-4-6-15/h11-12,19H,3-10H2,1-2H3,(H,16,21)(H,17,20)
• InChIKey: RIYGBDBFTGDNNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.979881
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7642236
• LogD (pH = 7.4): -0.4930225
• Log P: -0.3812014
• 摩尔折射率: 79.8333 cm^3
• 极化性: 31.491812 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 1.21
• LOG S: -2.4
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5