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

• ChemBase编号: 788174
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n1c(NC(=O)N2CCC(Cn3c(ncc3)C)CC2)snc1c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1ccnc1C)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N6OS/c1-14-20-9-12-25(14)13-15-7-10-24(11-8-15)19(26)22-18-21-17(23-27-18)16-5-3-2-4-6-16/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,21,22,23,26)
• InChIKey: AKZCIMUIIVZVEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.220818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.196738
• LogD (pH = 7.4): 3.0469143
• Log P: 3.2984307
• 摩尔折射率: 117.9284 cm^3
• 极化性: 40.1323 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.09
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4