1,4-dimethyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 418380
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: c1(c(snn1)CNC(=O)C1(CCN(CC1)C)C)C(C)C
• Canonical SMILES: CN1CCC(CC1)(C)C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C14H24N4OS/c1-10(2)12-11(20-17-16-12)9-15-13(19)14(3)5-7-18(4)8-6-14/h10H,5-9H2,1-4H3,(H,15,19)
• InChIKey: IPTJEWCJVAZWMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1,4-dimethylpiperidine-4-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1,4-dimethylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.938998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1704075
• LogD (pH = 7.4): 0.39714423
• Log P: 2.0565703
• 摩尔折射率: 82.0775 cm^3
• 极化性: 31.297543 Å^3
• 极化表面积: 58.12 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: 1.79
• LOG S: -2.89
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4