4-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 428812
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(C(=O)NC2CN(Cc3ccc(CC(C)C)cc3)CCC2)c(nns1)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)c1snnc1C)C
• InChI: InChI=1S/C20H28N4OS/c1-14(2)11-16-6-8-17(9-7-16)12-24-10-4-5-18(13-24)21-20(25)19-15(3)22-23-26-19/h6-9,14,18H,4-5,10-13H2,1-3H3,(H,21,25)
• InChIKey: BZCLENQIXQKSRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1,2,3-thiadiazole-5-carboxamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.622854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1837509
• LogD (pH = 7.4): 3.6185331
• Log P: 3.7983694
• 摩尔折射率: 107.3414 cm^3
• 极化性: 40.593956 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.47
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5