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

• ChemBase编号: 773232
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(CCN1CCCCC1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1Cl)CCN1CCCCC1
• InChI: InChI=1S/C18H25ClN4O/c1-22(11-12-23-9-5-2-6-10-23)14-18-20-17(21-24-18)13-15-7-3-4-8-16(15)19/h3-4,7-8H,2,5-6,9-14H2,1H3
• InChIKey: NPSIMQQOBILNPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41597706
• LogD (pH = 7.4): 2.1358645
• Log P: 3.5704887
• 摩尔折射率: 98.856 cm^3
• 极化性: 37.554462 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -1.68
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7