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

• ChemBase编号: 393932
• 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(c(F)ccc3)F)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccc(c1F)F)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H24F2N4O/c27-21-5-3-4-19(24(21)28)16-32-14-12-18(13-15-32)26(33)29-20-10-8-17(9-11-20)25-30-22-6-1-2-7-23(22)31-25/h1-11,18H,12-16H2,(H,29,33)(H,30,31)
• InChIKey: FYVXKDSGQKXIHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.520033
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0291293
• LogD (pH = 7.4): 4.7452626
• Log P: 5.0184875
• 摩尔折射率: 135.7048 cm^3
• 极化性: 48.67722 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: 4.91
• LOG S: -6.43
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5