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

• ChemBase编号: 346652
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: n1c(noc1CN1CC(CN2CCCCC2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C20H27ClN4O/c21-18-8-6-17(7-9-18)20-22-19(26-23-20)15-25-12-4-5-16(14-25)13-24-10-2-1-3-11-24/h6-9,16H,1-5,10-15H2
• InChIKey: ZXZBLGKNYLXKGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22759739
• LogD (pH = 7.4): 1.4786458
• Log P: 4.114609
• 摩尔折射率: 117.072 cm^3
• 极化性: 41.273212 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 4.01
• LOG S: -2.94
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5