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

• ChemBase编号: 316716
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: C(=O)(C1CN(Cc2nccs2)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nccs1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H22N4O2S/c26-21(16-5-4-11-25(14-16)15-20-23-10-12-28-20)24-18-7-1-2-8-19(18)27-17-6-3-9-22-13-17/h1-3,6-10,12-13,16H,4-5,11,14-15H2,(H,24,26)
• InChIKey: RCZSQHALSDSTOD-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-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-yloxy)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[2-(3-pyridinyloxy)phenyl]-1-(1,3-thiazol-2-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.217637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.774712
• LogD (pH = 7.4): 2.350173
• Log P: 2.5925367
• 摩尔折射率: 109.7252 cm^3
• 极化性: 42.016457 Å^3
• 极化表面积: 67.35 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: 2.17
• LOG S: -3.65
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6