N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 464970
• 分子式: C26H24F2N4O
• 平均质量: 446.4917664
• 单一同位素质量: 446.19181785
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(Cc3c(F)cccc3F)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1c(F)cccc1F)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H24F2N4O/c27-21-4-3-5-22(28)20(21)16-32-14-12-18(13-15-32)26(33)29-19-10-8-17(9-11-19)25-30-23-6-1-2-7-24(23)31-25/h1-11,18H,12-16H2,(H,29,33)(H,30,31)
• InChIKey: GAWKSLNEYAXBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-(2,6-difluorobenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.520023
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1909444
• LogD (pH = 7.4): 4.815129
• Log P: 5.0184875
• 摩尔折射率: 135.7048 cm^3
• 极化性: 48.679283 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.98
• LOG S: -6.38
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5