1-(cyclohex-1-ene-1-carbonyl)-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 329459
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C(=O)(N1CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1)C1=CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1=CCCCC1)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C23H26N2O3/c26-22(24-20-9-4-8-19(16-20)21-10-5-15-28-21)17-11-13-25(14-12-17)23(27)18-6-2-1-3-7-18/h4-6,8-10,15-17H,1-3,7,11-14H2,(H,24,26)
• InChIKey: IUSHJFLZBWFTSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-1-ene-1-carbonyl)-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(cyclohex-1-ene-1-carbonyl)-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(1-cyclohexen-1-ylcarbonyl)-N-[3-(2-furyl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.778108
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5958362
• LogD (pH = 7.4): 3.595838
• Log P: 3.5958383
• 摩尔折射率: 110.5237 cm^3
• 极化性: 42.794323 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.4
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4