2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-(3-hydroxy-2,2-dimethylpropyl)acetamide

• ChemBase编号: 429307
• 分子式: C16H29N3O3
• 平均质量: 311.41976
• 单一同位素质量: 311.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CO)(C)C)C1CCCC1
• Canonical SMILES: OCC(CNC(=O)CC1C(=O)NCCN1C1CCCC1)(C)C
• InChI: InChI=1S/C16H29N3O3/c1-16(2,11-20)10-18-14(21)9-13-15(22)17-7-8-19(13)12-5-3-4-6-12/h12-13,20H,3-11H2,1-2H3,(H,17,22)(H,18,21)
• InChIKey: VYUSYKFDTGTFPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-(3-hydroxy-2,2-dimethylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.31716
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0828273
• LogD (pH = 7.4): -0.42740485
• Log P: -0.0467182
• 摩尔折射率: 84.401 cm^3
• 极化性: 33.3269 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: 1.29
• LOG S: -0.56
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6