1-cyclopentyl-N-(2-methoxy-2-methylpropyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 418906
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: N1(CC(C(=O)NCC(OC)(C)C)CCC1=O)C1CCCC1
• Canonical SMILES: COC(CNC(=O)C1CCC(=O)N(C1)C1CCCC1)(C)C
• InChI: InChI=1S/C16H28N2O3/c1-16(2,21-3)11-17-15(20)12-8-9-14(19)18(10-12)13-6-4-5-7-13/h12-13H,4-11H2,1-3H3,(H,17,20)
• InChIKey: KOFSXQSQKZQGLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-(2-methoxy-2-methylpropyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-(2-methoxy-2-methylpropyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-(2-methoxy-2-methylpropyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.798532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8888985
• LogD (pH = 7.4): 0.8888989
• Log P: 0.8888989
• 摩尔折射率: 81.0741 cm^3
• 极化性: 31.86858 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.43
• LOG S: -2.8
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4