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

• ChemBase编号: 535683
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: n1c(noc1C(C)C)N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1noc(n1)C(C)C)NCc1ccccn1
• InChI: InChI=1S/C22H32N6O2/c1-16(2)21-25-22(26-30-21)27-12-8-19(9-13-27)28-11-5-6-17(15-28)20(29)24-14-18-7-3-4-10-23-18/h3-4,7,10,16-17,19H,5-6,8-9,11-15H2,1-2H3,(H,24,29)
• InChIKey: PVNNCNLKOCZSJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987348
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2795967
• LogD (pH = 7.4): 0.14916012
• Log P: 2.0655186
• 摩尔折射率: 117.0222 cm^3
• 极化性: 44.100815 Å^3
• 极化表面积: 87.39 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: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.22
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6