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

• ChemBase编号: 466887
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1(C(=O)CC2=CCCCC2)CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CC1=CCCCC1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C24H28N2O3/c27-23(16-18-6-2-1-3-7-18)26-14-4-8-20(17-26)24(28)25-21-12-10-19(11-13-21)22-9-5-15-29-22/h5-6,9-13,15,20H,1-4,7-8,14,16-17H2,(H,25,28)
• InChIKey: INISWSZWHMVCLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.626054
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6843796
• LogD (pH = 7.4): 3.6843798
• Log P: 3.68438
• 摩尔折射率: 114.9189 cm^3
• 极化性: 44.637047 Å^3
• 极化表面积: 62.55 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: 4.63
• LOG S: -6.25
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5