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

• ChemBase编号: 456024
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)C2=CCCCC2)CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1=CCCCC1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C23H26N2O3/c26-22(24-20-12-10-17(11-13-20)21-9-5-15-28-21)19-8-4-14-25(16-19)23(27)18-6-2-1-3-7-18/h5-6,9-13,15,19H,1-4,7-8,14,16H2,(H,24,26)
• InChIKey: XFMUXXGJRJZRIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.626046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7517436
• LogD (pH = 7.4): 3.7517455
• Log P: 3.7517457
• 摩尔折射率: 110.3697 cm^3
• 极化性: 42.793156 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: 4.82
• LOG S: -6.24
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4