1-(1,2,4-oxadiazol-3-ylmethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 558546
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: C(=O)(C1CN(Cc2ncon2)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nocn1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H21N5O3/c26-20(15-5-4-10-25(12-15)13-19-22-14-27-24-19)23-17-7-1-2-8-18(17)28-16-6-3-9-21-11-16/h1-3,6-9,11,14-15H,4-5,10,12-13H2,(H,23,26)
• InChIKey: IHOGTQISPPCUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2,4-oxadiazol-3-ylmethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1,2,4-oxadiazol-3-ylmethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-(1,2,4-oxadiazol-3-ylmethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.21763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2863451
• LogD (pH = 7.4): 2.0568023
• Log P: 2.0819592
• 摩尔折射率: 105.3166 cm^3
• 极化性: 39.367462 Å^3
• 极化表面积: 93.38 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: 7
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.79
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6