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

• ChemBase编号: 590376
• 分子式: C24H25FN6O
• 平均质量: 432.4933032
• 单一同位素质量: 432.20738767
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nc2c([nH]1)cc(cc2)F)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C24H25FN6O/c1-16-26-10-12-31(16)20-7-5-19(6-8-20)27-24(32)17-3-2-11-30(14-17)15-23-28-21-9-4-18(25)13-22(21)29-23/h4-10,12-13,17H,2-3,11,14-15H2,1H3,(H,27,32)(H,28,29)
• InChIKey: VLVTZNAPYXPVSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-[4-(2-methylimidazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.080362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23897709
• LogD (pH = 7.4): 2.5847144
• Log P: 2.9663184
• 摩尔折射率: 131.9489 cm^3
• 极化性: 47.61957 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.73
• LOG S: -5.54
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5