1-cyclobutanecarbonyl-N-(cyclohex-1-en-1-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 846969
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCC2=CCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCC1=CCCCC1
• InChI: InChI=1S/C18H28N2O2/c21-17(19-13-14-5-2-1-3-6-14)15-9-11-20(12-10-15)18(22)16-7-4-8-16/h5,15-16H,1-4,6-13H2,(H,19,21)
• InChIKey: DGNSMPMSKHPRGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-(cyclohex-1-en-1-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-(cyclohex-1-en-1-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-(1-cyclohexen-1-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.833716
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9179296
• LogD (pH = 7.4): 1.9179302
• Log P: 1.9179302
• 摩尔折射率: 87.8783 cm^3
• 极化性: 33.871086 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.43
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4