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

• ChemBase编号: 414765
• 分子式: C13H22N4OS
• 平均质量: 282.40498
• 单一同位素质量: 282.15143234
• SMILES: c1(c(snn1)CNC(=O)C1N(C)CCCC1)C(C)C
• Canonical SMILES: CN1CCCCC1C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C13H22N4OS/c1-9(2)12-11(19-16-15-12)8-14-13(18)10-6-4-5-7-17(10)3/h9-10H,4-8H2,1-3H3,(H,14,18)
• InChIKey: FNGHZGWLDBGKKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.462526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7056594
• LogD (pH = 7.4): 1.8818234
• Log P: 1.9677511
• 摩尔折射率: 77.1665 cm^3
• 极化性: 29.462805 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: 1.38
• LOG S: -2.44
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4