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

• ChemBase编号: 380821
• 分子式: C20H28ClN5O
• 平均质量: 389.92222
• 单一同位素质量: 389.19823822
• SMILES: n1c(noc1CN1CCC(N2CCN(CC2)CC)CC1)c1ccc(cc1)Cl
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H28ClN5O/c1-2-24-11-13-26(14-12-24)18-7-9-25(10-8-18)15-19-22-20(23-27-19)16-3-5-17(21)6-4-16/h3-6,18H,2,7-15H2,1H3
• InChIKey: LGEYDECYSFREKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6541945
• LogD (pH = 7.4): 1.4581954
• Log P: 3.02282
• 摩尔折射率: 121.0095 cm^3
• 极化性: 42.800484 Å^3
• 极化表面积: 48.64 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: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.13
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 4