1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 756980
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c(noc1)C1CCN(CC(CN2CCCC2)(C)C)CC1
• Canonical SMILES: CC(CN1CCCC1)(CN1CCC(CC1)c1nocn1)C
• InChI: InChI=1S/C16H28N4O/c1-16(2,11-19-7-3-4-8-19)12-20-9-5-14(6-10-20)15-17-13-21-18-15/h13-14H,3-12H2,1-2H3
• InChIKey: OCQVTJFAKXTFKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(1,2,4-oxadiazol-3-yl)piperidine
• 别名: 1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1196883
• LogD (pH = 7.4): -0.6397425
• Log P: 2.1652532
• 摩尔折射率: 86.2096 cm^3
• 极化性: 32.73335 Å^3
• 极化表面积: 45.4 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: 1.88
• LOG S: -1.93
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5