5-[4-(aminomethyl)piperidin-1-yl]-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 763954
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(noc1c1ccc(cc1)C)Cn1c(=O)cc(N2CCC(CC2)CN)cn1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)Cc1noc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C20H24N6O2/c1-14-2-4-16(5-3-14)20-23-18(24-28-20)13-26-19(27)10-17(12-22-26)25-8-6-15(11-21)7-9-25/h2-5,10,12,15H,6-9,11,13,21H2,1H3
• InChIKey: YXWSTTYWIFLTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(aminomethyl)piperidin-1-yl]-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(aminomethyl)piperidin-1-yl]-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyridazin-3-one
• 别名: 5-[4-(aminomethyl)piperidin-1-yl]-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1841707
• LogD (pH = 7.4): -0.65592736
• Log P: 2.0152428
• 摩尔折射率: 119.6338 cm^3
• 极化性: 40.64078 Å^3
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.32
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 5