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

• ChemBase编号: 734763
• 分子式: C14H20N6O2S
• 平均质量: 336.4126
• 单一同位素质量: 336.13684491
• SMILES: n1c(NC(=O)N2CCC(C(c3n(ccn3)C)O)CC2)snc1C
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)Nc1snc(n1)C
• InChI: InChI=1S/C14H20N6O2S/c1-9-16-13(23-18-9)17-14(22)20-6-3-10(4-7-20)11(21)12-15-5-8-19(12)2/h5,8,10-11,21H,3-4,6-7H2,1-2H3,(H,16,17,18,22)
• InChIKey: MQMUNPIMIHCNID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2350855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45298916
• LogD (pH = 7.4): 0.81855065
• Log P: 0.8273538
• 摩尔折射率: 88.5892 cm^3
• 极化性: 32.43162 Å^3
• 极化表面积: 96.17 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: 5
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.2
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 3