4-(1-methylpiperidin-4-yl)-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine

• ChemBase编号: 643231
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(oc(nn1)CCC)N1CCC(C2CCN(CC2)C)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C16H28N4O/c1-3-4-15-17-18-16(21-15)20-11-7-14(8-12-20)13-5-9-19(2)10-6-13/h13-14H,3-12H2,1-2H3
• InChIKey: YYPXQFWSYZCQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methylpiperidin-4-yl)-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine
• IUPAC传统名: 4-(1-methylpiperidin-4-yl)-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine
• 别名: 1-methyl-1'-(5-propyl-1,3,4-oxadiazol-2-yl)-4,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1697919
• LogD (pH = 7.4): 0.30739653
• Log P: 2.1272254
• 摩尔折射率: 86.9192 cm^3
• 极化性: 32.348236 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 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: 4