N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 627907
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)Nc2nc(ns2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(=O)[nH]c2c1cccc2)Nc1snc(n1)C
• InChI: InChI=1S/C16H18N6O2S/c1-10-17-14(25-20-10)19-15(23)21-8-6-11(7-9-21)22-13-5-3-2-4-12(13)18-16(22)24/h2-5,11H,6-9H2,1H3,(H,18,24)(H,17,19,20,23)
• InChIKey: KGSVVLNFSILEEG-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-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(2-oxo-3H-1,3-benzodiazol-1-yl)piperidine-1-carboxamide
• 别名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.234324
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.315113
• LogD (pH = 7.4): 2.314513
• Log P: 2.3151267
• 摩尔折射率: 97.0842 cm^3
• 极化性: 34.80396 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.98
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 2