1-cyclopropyl-6-oxo-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 759564
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: N1(CC(C(=O)NCCc2nc(sc2)c2nccnc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C18H21N5O2S/c24-16-4-1-12(10-23(16)14-2-3-14)17(25)21-6-5-13-11-26-18(22-13)15-9-19-7-8-20-15/h7-9,11-12,14H,1-6,10H2,(H,21,25)
• InChIKey: MCMXGGATKJIQTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-6-oxo-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-6-oxo-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}piperidine-3-carboxamide
• 别名: 1-cyclopropyl-6-oxo-N-{2-[2-(2-pyrazinyl)-1,3-thiazol-4-yl]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.03824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.026610656
• LogD (pH = 7.4): 0.026611619
• Log P: 0.02661164
• 摩尔折射率: 106.1856 cm^3
• 极化性: 37.866512 Å^3
• 极化表面积: 88.08 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: 1
• Log P: 0.46
• LOG S: -2.3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6