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

• ChemBase编号: 792054
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: n1c(noc1C(C)C)N1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1noc(n1)C(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H24ClN3O2/c1-13(2)16-20-17(21-24-16)22-8-4-7-18(11-22,12-23)10-14-5-3-6-15(19)9-14/h3,5-6,9,13,23H,4,7-8,10-12H2,1-2H3
• InChIKey: COZMZLTVHLATDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.299673
• LogD (pH = 7.4): 4.299674
• Log P: 4.2996745
• 摩尔折射率: 96.978 cm^3
• 极化性: 36.205708 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.06
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5