N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenoxymethyl)piperidine-1-carboxamide

• ChemBase编号: 612305
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(NC(=O)N2CC(COc3c(C)cccc3)CCC2)snc1C
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1C)Nc1snc(n1)C
• InChI: InChI=1S/C17H22N4O2S/c1-12-6-3-4-8-15(12)23-11-14-7-5-9-21(10-14)17(22)19-16-18-13(2)20-24-16/h3-4,6,8,14H,5,7,9-11H2,1-2H3,(H,18,19,20,22)
• InChIKey: GFIKNVLCNMKUMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.234824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.516454
• LogD (pH = 7.4): 3.5158548
• Log P: 3.5164676
• 摩尔折射率: 96.2551 cm^3
• 极化性: 35.58605 Å^3
• 极化表面积: 67.35 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: 2.94
• LOG S: -4.23
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4