N-(cyclohex-1-en-1-ylmethyl)-1-(2-methoxyacetyl)piperidine-3-carboxamide

• ChemBase编号: 507427
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: N1(C(=O)COC)CC(C(=O)NCC2=CCCCC2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C16H26N2O3/c1-21-12-15(19)18-9-5-8-14(11-18)16(20)17-10-13-6-3-2-4-7-13/h6,14H,2-5,7-12H2,1H3,(H,17,20)
• InChIKey: YGPYQDCJWFEUOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-1-(2-methoxyacetyl)piperidine-3-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-1-(2-methoxyacetyl)piperidine-3-carboxamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-1-(methoxyacetyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.712089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67535114
• LogD (pH = 7.4): 0.6753513
• Log P: 0.6753513
• 摩尔折射率: 82.1775 cm^3
• 极化性: 31.623508 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: 1.31
• LOG S: -2.47
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5