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

• ChemBase编号: 364246
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: N1(CC(C(=O)NCC(OC)(C)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: COC(CNC(=O)C1CCC(=O)N(C1)C1CCCCCC1)(C)C
• InChI: InChI=1S/C18H32N2O3/c1-18(2,23-3)13-19-17(22)14-10-11-16(21)20(12-14)15-8-6-4-5-7-9-15/h14-15H,4-13H2,1-3H3,(H,19,22)
• InChIKey: WRWULGRFJQSHTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.872816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7780358
• LogD (pH = 7.4): 1.7780362
• Log P: 1.7780362
• 摩尔折射率: 90.2761 cm^3
• 极化性: 35.542763 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: 2.55
• LOG S: -3.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4