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

• ChemBase编号: 668932
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2oc(cc2)CO)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1ccc(o1)CO
• InChI: InChI=1S/C25H28N2O4/c1-30-20-10-8-18(9-11-20)23-6-2-3-7-24(23)26-25(29)19-5-4-14-27(15-19)16-21-12-13-22(17-28)31-21/h2-3,6-13,19,28H,4-5,14-17H2,1H3,(H,26,29)
• InChIKey: DAWWVVGXEOQCEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.189061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47990257
• LogD (pH = 7.4): 2.243777
• Log P: 3.2804146
• 摩尔折射率: 121.7896 cm^3
• 极化性: 47.592365 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: 2.76
• LOG S: -4.3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6