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

• ChemBase编号: 446625
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: n1c(noc1CN(CCCN1CCCCC1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)Cl)CCCN1CCCCC1
• InChI: InChI=1S/C18H25ClN4O/c1-22(9-6-12-23-10-3-2-4-11-23)14-17-20-18(21-24-17)15-7-5-8-16(19)13-15/h5,7-8,13H,2-4,6,9-12,14H2,1H3
• InChIKey: CUEGBZBDBFAYLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39771852
• LogD (pH = 7.4): 1.4508432
• Log P: 3.6807666
• 摩尔折射率: 109.7862 cm^3
• 极化性: 38.31641 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: 3.99
• LOG S: -2.23
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7