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

• ChemBase编号: 366831
• 分子式: C24H28ClN3O2
• 平均质量: 425.95102
• 单一同位素质量: 425.18700483
• SMILES: n1c(noc1CN1CCC(CC1)(CO)CCCc1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H28ClN3O2/c25-21-10-8-20(9-11-21)23-26-22(30-27-23)17-28-15-13-24(18-29,14-16-28)12-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-11,29H,4,7,12-18H2
• InChIKey: SGCCERVFTUIYAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4733102
• LogD (pH = 7.4): 5.0989733
• Log P: 5.433184
• 摩尔折射率: 131.5981 cm^3
• 极化性: 46.930424 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.86
• LOG S: -5.32
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8