1-(3-methylpiperidin-1-yl)-3-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 855418
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1c(noc1C1CCN(CCC(=O)N2CC(CCC2)C)CC1)C(C)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CCN1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C19H32N4O2/c1-14(2)18-20-19(25-21-18)16-6-10-22(11-7-16)12-8-17(24)23-9-4-5-15(3)13-23/h14-16H,4-13H2,1-3H3
• InChIKey: GVWDPQUSGZITRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpiperidin-1-yl)-3-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: 1-{3-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanoyl}-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14786515
• LogD (pH = 7.4): 1.6388428
• Log P: 2.6938906
• 摩尔折射率: 99.6801 cm^3
• 极化性: 37.872692 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.66
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5