3-(4-chlorophenyl)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase编号: 342869
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: n1c(onc1CCC)CN1CC(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CCCc1noc(n1)CN1CCCC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN3O/c1-2-4-16-19-17(22-20-16)12-21-10-3-5-14(11-21)13-6-8-15(18)9-7-13/h6-9,14H,2-5,10-12H2,1H3
• InChIKey: FMHODFNZXRATRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(4-chlorophenyl)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 3-(4-chlorophenyl)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3637645
• LogD (pH = 7.4): 4.0097528
• Log P: 4.370761
• 摩尔折射率: 89.9095 cm^3
• 极化性: 34.107166 Å^3
• 极化表面积: 42.16 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: 0
• Log P: 4.12
• LOG S: -3.99
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3