N-[2-(pyridin-3-yloxy)phenyl]-1-(1,3-thiazol-2-yl)piperidine-3-carboxamide

• ChemBase编号: 740548
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(N2CC(C(=O)Nc3c(Oc4cnccc4)cccc3)CCC2)nccs1
• Canonical SMILES: O=C(C1CCCN(C1)c1nccs1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H20N4O2S/c25-19(15-5-4-11-24(14-15)20-22-10-12-27-20)23-17-7-1-2-8-18(17)26-16-6-3-9-21-13-16/h1-3,6-10,12-13,15H,4-5,11,14H2,(H,23,25)
• InChIKey: VYKBEDPGWQDIGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yloxy)phenyl]-1-(1,3-thiazol-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-yloxy)phenyl]-1-(1,3-thiazol-2-yl)piperidine-3-carboxamide
• 别名: N-[2-(pyridin-3-yloxy)phenyl]-1-(1,3-thiazol-2-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.217177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3220005
• LogD (pH = 7.4): 3.3696132
• Log P: 3.3702672
• 摩尔折射率: 105.7574 cm^3
• 极化性: 39.78861 Å^3
• 极化表面积: 67.35 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: 1.94
• LOG S: -3.63
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5