1-(carbamoylmethyl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)piperidine-3-carboxamide

• ChemBase编号: 361362
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C15H22N6O2S/c1-10-19-21-8-12(18-15(21)24-10)4-5-17-14(23)11-3-2-6-20(7-11)9-13(16)22/h8,11H,2-7,9H2,1H3,(H2,16,22)(H,17,23)
• InChIKey: MBPDYMUXIOJQDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.049885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6177166
• LogD (pH = 7.4): -0.93646365
• Log P: -0.5175644
• 摩尔折射率: 111.6233 cm^3
• 极化性: 34.583168 Å^3
• 极化表面积: 105.62 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: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.25
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 6