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

• ChemBase编号: 671684
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: C(=O)(C1CN(Cc2oc(cc2)CO)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)Cc1ccc(o1)CO
• InChI: InChI=1S/C25H28N2O4/c1-30-22-6-2-4-19(14-22)18-7-9-21(10-8-18)26-25(29)20-5-3-13-27(15-20)16-23-11-12-24(17-28)31-23/h2,4,6-12,14,20,28H,3,5,13,15-17H2,1H3,(H,26,29)
• InChIKey: FULXUEOVMWMBQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.512327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5593633
• LogD (pH = 7.4): 2.330916
• Log P: 3.2804146
• 摩尔折射率: 121.7896 cm^3
• 极化性: 47.59168 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: 3.79
• LOG S: -4.67
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6