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

• ChemBase编号: 766650
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: n1c(noc1CN(CC1CCN(CC1)CCOC)C)c1cc(Cl)ccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1onc(n1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H27ClN4O2/c1-23(13-15-6-8-24(9-7-15)10-11-25-2)14-18-21-19(22-26-18)16-4-3-5-17(20)12-16/h3-5,12,15H,6-11,13-14H2,1-2H3
• InChIKey: RLGVGRMZDWIAQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.316508
• LogD (pH = 7.4): 0.98541075
• Log P: 3.1549127
• 摩尔折射率: 116.0723 cm^3
• 极化性: 40.855232 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.86
• LOG S: -1.81
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7