1-[(2-fluorophenyl)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 537800
• 分子式: C19H19FN4O2S
• 平均质量: 386.4431632
• 单一同位素质量: 386.12127509
• SMILES: c12nc(cn1ccs2)CNC(=O)C1CN(C(=O)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C19H19FN4O2S/c20-16-4-2-1-3-13(16)10-24-11-14(5-6-17(24)25)18(26)21-9-15-12-23-7-8-27-19(23)22-15/h1-4,7-8,12,14H,5-6,9-11H2,(H,21,26)
• InChIKey: GBWMFXMBLAPUAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.24965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3672372
• LogD (pH = 7.4): 1.377019
• Log P: 1.3771459
• 摩尔折射率: 110.9342 cm^3
• 极化性: 37.72781 Å^3
• 极化表面积: 66.71 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.84
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5