1-{[5-(hydroxymethyl)furan-2-yl]methyl}-N-[3-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 772026
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)C1CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1ccc(o1)CO
• InChI: InChI=1S/C25H28N2O4/c1-30-22-7-3-5-20(15-22)19-4-2-6-21(14-19)26-25(29)18-10-12-27(13-11-18)16-23-8-9-24(17-28)31-23/h2-9,14-15,18,28H,10-13,16-17H2,1H3,(H,26,29)
• InChIKey: FQZNIDRNNOGNHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-N-[3-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-N-[3-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-{[5-(hydroxymethyl)-2-furyl]methyl}-N-(3'-methoxy-3-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.497386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5805361
• LogD (pH = 7.4): 2.351597
• Log P: 3.1245072
• 摩尔折射率: 121.9436 cm^3
• 极化性: 47.592796 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.67
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6