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

• ChemBase编号: 350315
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: n1c(noc1C(C)C)N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1noc(n1)C(C)C)NCCc1ccccc1
• InChI: InChI=1S/C24H35N5O2/c1-18(2)23-26-24(27-31-23)28-15-11-21(12-16-28)29-14-6-9-20(17-29)22(30)25-13-10-19-7-4-3-5-8-19/h3-5,7-8,18,20-21H,6,9-17H2,1-2H3,(H,25,30)
• InChIKey: SJEUQTXFSFAQJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.632538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1461749
• LogD (pH = 7.4): 1.536418
• Log P: 3.4903803
• 摩尔折射率: 124.4563 cm^3
• 极化性: 46.828197 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.21
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7