4-[(2-methyl-1H-imidazol-1-yl)methyl]-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 587497
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: s1c(NC(=O)N2CCC(Cn3c(ncc3)C)CC2)nnc1C(CC)(C)C
• Canonical SMILES: CCC(c1nnc(s1)NC(=O)N1CCC(CC1)Cn1ccnc1C)(C)C
• InChI: InChI=1S/C18H28N6OS/c1-5-18(3,4)15-21-22-16(26-15)20-17(25)23-9-6-14(7-10-23)12-24-11-8-19-13(24)2/h8,11,14H,5-7,9-10,12H2,1-4H3,(H,20,22,25)
• InChIKey: VDZQLKYBLKDZJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-1H-imidazol-1-yl)methyl]-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-4-[(2-methylimidazol-1-yl)methyl]piperidine-1-carboxamide
• 别名: N-[5-(1,1-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.291578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6373162
• LogD (pH = 7.4): 2.4051583
• Log P: 2.6499827
• 摩尔折射率: 105.5709 cm^3
• 极化性: 39.011425 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 2.58
• LOG S: -4.14
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5