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

• ChemBase编号: 825178
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2cocc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1cocc1
• InChI: InChI=1S/C24H26N2O3/c1-28-21-10-8-19(9-11-21)22-6-2-3-7-23(22)25-24(27)20-5-4-13-26(16-20)15-18-12-14-29-17-18/h2-3,6-12,14,17,20H,4-5,13,15-16H2,1H3,(H,25,27)
• InChIKey: SBGZDTFANVPYAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.338071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2906829
• LogD (pH = 7.4): 3.0322409
• Log P: 4.2077622
• 摩尔折射率: 115.2187 cm^3
• 极化性: 45.15295 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -3.89
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5