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

• ChemBase编号: 588123
• 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(Cc3cc(c(cc3)F)F)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccc(c(c1)F)F)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H24F2N4O/c27-21-10-5-17(15-22(21)28)16-32-13-11-19(12-14-32)26(33)29-20-8-6-18(7-9-20)25-30-23-3-1-2-4-24(23)31-25/h1-10,15,19H,11-14,16H2,(H,29,33)(H,30,31)
• InChIKey: OTFVIQMRVGDLTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.520047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.85673
• LogD (pH = 7.4): 4.6529326
• Log P: 5.0184875
• 摩尔折射率: 135.7048 cm^3
• 极化性: 48.67737 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: -6.59
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5