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

• ChemBase编号: 468537
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(noc1c1ccccc1)Cn1c(=O)cc(N2CCC(CC2)CN)cn1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c20-11-14-6-8-24(9-7-14)16-10-18(26)25(21-12-16)13-17-22-19(27-23-17)15-4-2-1-3-5-15/h1-5,10,12,14H,6-9,11,13,20H2
• InChIKey: YWLJNOVIUFCPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(aminomethyl)piperidin-1-yl]-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(aminomethyl)piperidin-1-yl]-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one
• 别名: 5-[4-(aminomethyl)piperidin-1-yl]-2-[(5-phenyl-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): -1.6839777
• LogD (pH = 7.4): -1.1557343
• Log P: 1.515436
• 摩尔折射率: 114.5926 cm^3
• 极化性: 38.879562 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: 1.12
• LOG S: -2.83
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 5