1-[(6-methoxypyridin-3-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 507120
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C2CCN(CC2)C)CCN(Cc2cnc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cn1)CN1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C17H28N4O/c1-19-7-5-16(6-8-19)21-11-9-20(10-12-21)14-15-3-4-17(22-2)18-13-15/h3-4,13,16H,5-12,14H2,1-2H3
• InChIKey: JULFJIMMQJRKFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxypyridin-3-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-[(6-methoxypyridin-3-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-[(6-methoxypyridin-3-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9426093
• LogD (pH = 7.4): -0.99555725
• Log P: 1.0076821
• 摩尔折射率: 90.7217 cm^3
• 极化性: 35.333744 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -0.94
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4