1-(cyclohexylmethyl)-N-(2-methoxyethyl)-6-oxo-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 352539
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: N1(C(=O)CCC(C(=O)N(C(C)C)CCOC)C1)CC1CCCCC1
• Canonical SMILES: COCCN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)C(C)C
• InChI: InChI=1S/C19H34N2O3/c1-15(2)21(11-12-24-3)19(23)17-9-10-18(22)20(14-17)13-16-7-5-4-6-8-16/h15-17H,4-14H2,1-3H3
• InChIKey: TWYQHBSDGIBEOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-(2-methoxyethyl)-6-oxo-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-isopropyl-N-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-isopropyl-N-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9483869
• LogD (pH = 7.4): 1.9483876
• Log P: 1.9483876
• 摩尔折射率: 95.413 cm^3
• 极化性: 37.381138 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.08
• LOG S: -1.34
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5