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

• ChemBase编号: 395941
• 分子式: C19H22N6O2S
• 平均质量: 398.48198
• 单一同位素质量: 398.15249497
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)C1CN(C(=O)CC1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C19H22N6O2S/c1-13-23-25-12-16(22-19(25)28-13)10-21-18(27)14-5-6-17(26)24(11-14)9-7-15-4-2-3-8-20-15/h2-4,8,12,14H,5-7,9-11H2,1H3,(H,21,27)
• InChIKey: BYFNHIGVYUWPGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.495432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40209538
• LogD (pH = 7.4): 0.4471611
• Log P: 0.4477673
• 摩尔折射率: 125.2755 cm^3
• 极化性: 39.881123 Å^3
• 极化表面积: 92.49 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: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -3.68
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 6