1-(furan-2-ylmethyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 450919
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C24H26N2O2/c1-18-4-2-5-21(16-18)19-7-9-22(10-8-19)25-24(27)20-11-13-26(14-12-20)17-23-6-3-15-28-23/h2-10,15-16,20H,11-14,17H2,1H3,(H,25,27)
• InChIKey: GYIDEUFGJAYGST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-(3'-methyl-4-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993885
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9199326
• LogD (pH = 7.4): 3.69136
• Log P: 4.6429486
• 摩尔折射率: 113.8282 cm^3
• 极化性: 44.427944 Å^3
• 极化表面积: 45.48 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: 4.57
• LOG S: -5.42
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5