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

• ChemBase编号: 537718
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: n1c(noc1CC)CN1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: CCc1onc(n1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H32N6O2/c1-2-21-25-20(26-30-21)16-27-12-8-19(9-13-27)28-11-5-6-17(15-28)22(29)24-14-18-7-3-4-10-23-18/h3-4,7,10,17,19H,2,5-6,8-9,11-16H2,1H3,(H,24,29)
• InChIKey: VBBJDXFRKGPYJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.199039
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2385314
• LogD (pH = 7.4): -1.1090382
• Log P: 1.3859355
• 摩尔折射率: 116.1265 cm^3
• 极化性: 44.486626 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: 0.71
• LOG S: -1.51
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 7