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

• ChemBase编号: 429354
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1ccc(o1)CO
• InChI: InChI=1S/C25H28N2O4/c1-30-20-6-4-5-19(15-20)23-7-2-3-8-24(23)26-25(29)18-11-13-27(14-12-18)16-21-9-10-22(17-28)31-21/h2-10,15,18,28H,11-14,16-17H2,1H3,(H,26,29)
• InChIKey: PTFHIJGQOSGQJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.202084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.58665794
• LogD (pH = 7.4): 2.35731
• Log P: 3.1245072
• 摩尔折射率: 121.9436 cm^3
• 极化性: 47.595177 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: 1.95
• LOG S: -4.31
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6