1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(piperidine-1-carbonyl)piperidine

• ChemBase编号: 406809
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(onc1c1ccccc1)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c24-18(22-11-5-2-6-12-22)16-9-13-23(14-10-16)19-20-17(21-25-19)15-7-3-1-4-8-15/h1,3-4,7-8,16H,2,5-6,9-14H2
• InChIKey: QVCDNLPVOXRQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(piperidine-1-carbonyl)piperidine
• IUPAC传统名: 1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(piperidine-1-carbonyl)piperidine
• 别名: 1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(1-piperidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5717714
• LogD (pH = 7.4): 3.5717733
• Log P: 3.5717733
• 摩尔折射率: 108.1266 cm^3
• 极化性: 36.857605 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: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.83
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3