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

• ChemBase编号: 538826
• 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)C2CCN(Cc3cn(nc3)CC)CC2)cc1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H28N6O/c1-2-31-17-18(15-26-31)16-30-13-11-20(12-14-30)25(32)27-21-9-7-19(8-10-21)24-28-22-5-3-4-6-23(22)29-24/h3-10,15,17,20H,2,11-14,16H2,1H3,(H,27,32)(H,28,29)
• InChIKey: SJOLDLOIVRGCCX-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-4-carboxamide
• IUPAC传统名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(1-ethylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.520153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85254776
• LogD (pH = 7.4): 2.7732904
• Log P: 3.5177515
• 摩尔折射率: 148.924 cm^3
• 极化性: 49.829052 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: 3.34
• LOG S: -5.92
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5