N-cyclohexyl-4-{2-[(2-methoxyethyl)carbamoyl]ethyl}piperidine-1-carboxamide

• ChemBase编号: 505180
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCCOC)NC1CCCCC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C18H33N3O3/c1-24-14-11-19-17(22)8-7-15-9-12-21(13-10-15)18(23)20-16-5-3-2-4-6-16/h15-16H,2-14H2,1H3,(H,19,22)(H,20,23)
• InChIKey: NUHWONBWTYRYPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-{2-[(2-methoxyethyl)carbamoyl]ethyl}piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-{2-[(2-methoxyethyl)carbamoyl]ethyl}piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-{3-[(2-methoxyethyl)amino]-3-oxopropyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.190835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1825027
• LogD (pH = 7.4): 1.1825036
• Log P: 1.1825036
• 摩尔折射率: 94.1673 cm^3
• 极化性: 36.68861 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -4.0
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6