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

• ChemBase编号: 712443
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: n1c(noc1CN(CC1CN(CCC1)CC)C)c1ccc(cc1)Cl
• Canonical SMILES: CCN1CCCC(C1)CN(Cc1onc(n1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H25ClN4O/c1-3-23-10-4-5-14(12-23)11-22(2)13-17-20-18(21-24-17)15-6-8-16(19)9-7-15/h6-9,14H,3-5,10-13H2,1-2H3
• InChIKey: YDPDDZJIPFINDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6990523
• LogD (pH = 7.4): 1.4157692
• Log P: 3.66908
• 摩尔折射率: 109.6786 cm^3
• 极化性: 38.31857 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -2.2
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5