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

• ChemBase编号: 629497
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCC(C(C(C)C)O)CC1
• Canonical SMILES: CC(C(C1CCN(CC1)Cc1onc(n1)Cc1ccccc1Cl)O)C
• InChI: InChI=1S/C19H26ClN3O2/c1-13(2)19(24)14-7-9-23(10-8-14)12-18-21-17(22-25-18)11-15-5-3-4-6-16(15)20/h3-6,13-14,19,24H,7-12H2,1-2H3
• InChIKey: YOTATZLQAPYCGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5609002
• LogD (pH = 7.4): 3.741675
• Log P: 3.828548
• 摩尔折射率: 100.6516 cm^3
• 极化性: 38.499744 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.77
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5