(1-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}piperidin-4-yl)methanol

• ChemBase编号: 442051
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(noc1CN1CC(N2CCC(CC2)CO)CCC1)c1ccccc1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H28N4O2/c25-15-16-8-11-24(12-9-16)18-7-4-10-23(13-18)14-19-21-20(22-26-19)17-5-2-1-3-6-17/h1-3,5-6,16,18,25H,4,7-15H2
• InChIKey: QFVZMJDYMHEMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• 别名: {1'-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85556465
• LogD (pH = 7.4): 0.81860995
• Log P: 2.4536293
• 摩尔折射率: 113.7275 cm^3
• 极化性: 40.026627 Å^3
• 极化表面积: 65.63 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: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.25
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5