N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 486746
• 分子式: C25H28N6O
• 平均质量: 428.52942
• 单一同位素质量: 428.23245955
• SMILES: c1(c(n(nc1)C)C)CN1CCC(C(=O)Nc2ccc(c3nc4c([nH]3)cccc4)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnn(c1C)C)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H28N6O/c1-17-20(15-26-30(17)2)16-31-13-11-19(12-14-31)25(32)27-21-9-7-18(8-10-21)24-28-22-5-3-4-6-23(22)29-24/h3-10,15,19H,11-14,16H2,1-2H3,(H,27,32)(H,28,29)
• InChIKey: IXDQVOASAVIZNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.520297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44182298
• LogD (pH = 7.4): 2.3621216
• Log P: 3.3605049
• 摩尔折射率: 149.3251 cm^3
• 极化性: 49.748142 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: 3.03
• LOG S: -5.94
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5