methyl 3-{1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidin-4-yl}propanoate

• ChemBase编号: 864010
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: n1c(NC(=O)N2CCC(CC2)CCC(=O)OC)snc1C
• Canonical SMILES: COC(=O)CCC1CCN(CC1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C13H20N4O3S/c1-9-14-12(21-16-9)15-13(19)17-7-5-10(6-8-17)3-4-11(18)20-2/h10H,3-8H2,1-2H3,(H,14,15,16,19)
• InChIKey: KPVZKKRQMCLACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidin-4-yl}propanoate
• IUPAC传统名: methyl 3-{1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidin-4-yl}propanoate
• 别名: methyl 3-(1-{[(3-methyl-1,2,4-thiadiazol-5-yl)amino]carbonyl}piperidin-4-yl)propanoate

理论计算性质

JChem

• Acid pKa: 10.235428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6667389
• LogD (pH = 7.4): 1.6661404
• Log P: 1.6667525
• 摩尔折射率: 80.8376 cm^3
• 极化性: 29.946035 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.41
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5