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

• ChemBase编号: 570916
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(onc1C(C)C)C1N(C2CCN(C(=O)C)CC2)CCC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C16H26N4O2/c1-11(2)15-17-16(22-18-15)14-5-4-8-20(14)13-6-9-19(10-7-13)12(3)21/h11,13-14H,4-10H2,1-3H3
• InChIKey: YPQGYFYAAMYKRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-4-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5771516
• LogD (pH = 7.4): 1.0915054
• Log P: 1.4866599
• 摩尔折射率: 85.3782 cm^3
• 极化性: 32.43848 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.5
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3