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

• ChemBase编号: 453778
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: n1c(noc1CN1CCC(N2CCCCC2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C19H25ClN4O/c20-16-6-4-5-15(13-16)19-21-18(25-22-19)14-23-11-7-17(8-12-23)24-9-2-1-3-10-24/h4-6,13,17H,1-3,7-12,14H2
• InChIKey: UHHWSFYUTGZBLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26837844
• LogD (pH = 7.4): 0.993015
• Log P: 3.6410067
• 摩尔折射率: 112.3528 cm^3
• 极化性: 39.429745 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -2.66
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4