N-(2-cyclooctylethyl)-1-cyclopentyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 681890
• 分子式: C21H36N2O2
• 平均质量: 348.52274
• 单一同位素质量: 348.2776784
• SMILES: N1(CC(C(=O)NCCC2CCCCCCC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCC1CCCCCCC1
• InChI: InChI=1S/C21H36N2O2/c24-20-13-12-18(16-23(20)19-10-6-7-11-19)21(25)22-15-14-17-8-4-2-1-3-5-9-17/h17-19H,1-16H2,(H,22,25)
• InChIKey: KMKWKULUHMEJCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.099165
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.608758
• LogD (pH = 7.4): 3.6087582
• Log P: 3.6087582
• 摩尔折射率: 100.5986 cm^3
• 极化性: 39.63604 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.72
• LOG S: -4.84
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5