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

• ChemBase编号: 631653
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: n1c(noc1CN1CCN(Cc2ncccc2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H20ClN5O/c20-16-6-4-15(5-7-16)19-22-18(26-23-19)14-25-11-9-24(10-12-25)13-17-3-1-2-8-21-17/h1-8H,9-14H2
• InChIKey: MFFKHCCMHQWQSN-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}-4-(pyridin-2-ylmethyl)piperazine
• IUPAC传统名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(pyridin-2-ylmethyl)piperazine
• 别名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2169607
• LogD (pH = 7.4): 3.2351086
• Log P: 3.290057
• 摩尔折射率: 112.7433 cm^3
• 极化性: 39.646973 Å^3
• 极化表面积: 58.29 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: 2.84
• LOG S: -1.82
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5