N-cyclooctyl-1-cyclopentyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 333701
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: N1(CC(C(=O)NC2CCCCCCC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NC1CCCCCCC1
• InChI: InChI=1S/C19H32N2O2/c22-18-13-12-15(14-21(18)17-10-6-7-11-17)19(23)20-16-8-4-2-1-3-5-9-16/h15-17H,1-14H2,(H,20,23)
• InChIKey: YIWJZGGCTAUXFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-1-cyclopentyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-cyclooctyl-1-cyclopentyl-6-oxopiperidine-3-carboxamide
• 别名: N-cyclooctyl-1-cyclopentyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.920593
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.92713
• LogD (pH = 7.4): 2.9271305
• Log P: 2.9271307
• 摩尔折射率: 91.1898 cm^3
• 极化性: 35.953888 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.17
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3