1-(furan-3-ylmethyl)-N-[4-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 439408
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(NC(=O)C2CCN(Cc3cocc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cocc1)Nc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H25N3O2/c29-25(20-9-12-28(13-10-20)16-18-11-14-30-17-18)26-22-7-5-19(6-8-22)24-15-21-3-1-2-4-23(21)27-24/h1-8,11,14-15,17,20,27H,9-10,12-13,16H2,(H,26,29)
• InChIKey: WVIYVLWMWQTVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-N-[4-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-3-ylmethyl)-N-[4-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-furylmethyl)-N-[4-(1H-indol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.919113
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5397843
• LogD (pH = 7.4): 3.3129742
• Log P: 4.228289
• 摩尔折射率: 119.8735 cm^3
• 极化性: 47.891953 Å^3

Provided by Chembridge

• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 4.27
• LOG S: -5.46