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

• ChemBase编号: 486532
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: n1c(NC(=O)N2CCC(Cn3c(ncc3)C)CC2)snc1C
• Canonical SMILES: Cc1nsc(n1)NC(=O)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C14H20N6OS/c1-10-16-13(22-18-10)17-14(21)19-6-3-12(4-7-19)9-20-8-5-15-11(20)2/h5,8,12H,3-4,6-7,9H2,1-2H3,(H,16,17,18,21)
• InChIKey: GQZOGQABZLTOLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.235987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35339376
• LogD (pH = 7.4): 1.2035965
• Log P: 1.455091
• 摩尔折射率: 87.1417 cm^3
• 极化性: 31.68955 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.27
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3