1-[(4,5-dimethylfuran-2-yl)methyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 449815
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(oc(c(c1)C)C)CN1CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1oc(c(c1)C)C)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C23H26N2O3/c1-16-13-21(28-17(16)2)15-25-10-8-18(9-11-25)23(26)24-20-6-3-5-19(14-20)22-7-4-12-27-22/h3-7,12-14,18H,8-11,15H2,1-2H3,(H,24,26)
• InChIKey: SYJBXJVPKGTAPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,5-dimethylfuran-2-yl)methyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(4,5-dimethylfuran-2-yl)methyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(4,5-dimethyl-2-furyl)methyl]-N-[3-(2-furyl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.77813
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0445845
• LogD (pH = 7.4): 2.7992432
• Log P: 3.9027565
• 摩尔折射率: 111.3688 cm^3
• 极化性: 43.020233 Å^3
• 极化表面积: 58.62 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: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.58
• 极化表面积: 58.62 Å^2
• 可自由旋转的化学键: 5