N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 329233
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: n1nc(oc1CNC(=O)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)CC
• Canonical SMILES: CCc1nnc(o1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H32N6O2/c1-2-20-25-26-21(30-20)14-24-22(29)18-6-4-10-28(16-18)19-7-11-27(12-8-19)15-17-5-3-9-23-13-17/h3,5,9,13,18-19H,2,4,6-8,10-12,14-16H2,1H3,(H,24,29)
• InChIKey: UWMCJAPQEWHQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.817982
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.597258
• LogD (pH = 7.4): -2.6024668
• Log P: -0.027792288
• 摩尔折射率: 116.7745 cm^3
• 极化性: 44.485714 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.52
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 7