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

• ChemBase编号: 746681
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C25H28N2O3/c1-18-3-2-4-21(15-18)19-5-7-22(8-6-19)26-25(29)20-11-13-27(14-12-20)16-23-9-10-24(17-28)30-23/h2-10,15,20,28H,11-14,16-17H2,1H3,(H,26,29)
• InChIKey: JDQFVRVSSWCLSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.538586
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2493632
• LogD (pH = 7.4): 3.020569
• Log P: 3.7956
• 摩尔折射率: 120.5216 cm^3
• 极化性: 46.8552 Å^3
• 极化表面积: 65.71 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: 2
• Log P: 3.53
• LOG S: -5.39
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6