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

• ChemBase编号: 660930
• 分子式: C24H25N5OS
• 平均质量: 431.5532
• 单一同位素质量: 431.17798145
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(Cc3sc(nc3)C)CC2)cc1
• Canonical SMILES: Cc1ncc(s1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H25N5OS/c1-16-25-14-20(31-16)15-29-12-10-18(11-13-29)24(30)26-19-8-6-17(7-9-19)23-27-21-4-2-3-5-22(21)28-23/h2-9,14,18H,10-13,15H2,1H3,(H,26,30)(H,27,28)
• InChIKey: QEHGSWIJTZUSMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.520184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9082206
• LogD (pH = 7.4): 2.8336005
• Log P: 3.6473806
• 摩尔折射率: 134.7052 cm^3
• 极化性: 48.933434 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -5.87
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5