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

• ChemBase编号: 408078
• 分子式: C14H20N6O2S
• 平均质量: 336.4126
• 单一同位素质量: 336.13684491
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C14H20N6O2S/c1-9-18-20-7-11(17-14(20)23-9)5-16-13(22)10-3-2-4-19(6-10)8-12(15)21/h7,10H,2-6,8H2,1H3,(H2,15,21)(H,16,22)
• InChIKey: WLJDPSZAEWSZPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.639453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7736404
• LogD (pH = 7.4): -1.1242439
• Log P: -0.75457716
• 摩尔折射率: 106.9239 cm^3
• 极化性: 32.755295 Å^3
• 极化表面积: 105.62 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: 2
• Log P: 0.04
• LOG S: -3.0
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 5