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

• ChemBase编号: 742992
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(Cc3oc(cc3)CO)CC2)cc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H26N4O3/c30-16-21-10-9-20(32-21)15-29-13-11-18(12-14-29)25(31)26-19-7-5-17(6-8-19)24-27-22-3-1-2-4-23(22)28-24/h1-10,18,30H,11-16H2,(H,26,31)(H,27,28)
• InChIKey: VRYIJVXYZOCEBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.51747
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.25085923
• LogD (pH = 7.4): 2.1740358
• Log P: 2.9459815
• 摩尔折射率: 134.3563 cm^3
• 极化性: 48.714554 Å^3
• 极化表面积: 94.39 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: 5
• 质子供体: 3
• Log P: 2.83
• LOG S: -5.3
• 极化表面积: 94.39 Å^2
• 可自由旋转的化学键: 6