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

• ChemBase编号: 362670
• 分子式: C21H21ClFN3O2
• 平均质量: 401.8617432
• 单一同位素质量: 401.13063283
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C21H21ClFN3O2/c22-17-7-5-16(6-8-17)21(27)9-11-26(12-10-21)14-20-24-19(25-28-20)13-15-3-1-2-4-18(15)23/h1-8,27H,9-14H2
• InChIKey: LQNXFVLCQOIWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-ol
• IUPAC传统名: 4-(4-chlorophenyl)-1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-ol
• 别名: 4-(4-chlorophenyl)-1-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.964818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6349745
• LogD (pH = 7.4): 3.7256906
• Log P: 3.7936275
• 摩尔折射率: 107.1378 cm^3
• 极化性: 40.407104 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 2.98
• LOG S: -5.06
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5