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

• ChemBase编号: 516444
• 分子式: C25H28N6O
• 平均质量: 428.52942
• 单一同位素质量: 428.23245955
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CN(Cc3cn(nc3)CC)CCC2)cc1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H28N6O/c1-2-31-16-18(14-26-31)15-30-13-5-6-20(17-30)25(32)27-21-11-9-19(10-12-21)24-28-22-7-3-4-8-23(22)29-24/h3-4,7-12,14,16,20H,2,5-6,13,15,17H2,1H3,(H,27,32)(H,28,29)
• InChIKey: KDEIZPKINVOIPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.519823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8546557
• LogD (pH = 7.4): 2.7773464
• Log P: 3.673659
• 摩尔折射率: 148.77 cm^3
• 极化性: 49.82905 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 4.14
• LOG S: -5.92
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5