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

• ChemBase编号: 822744
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1(c(=O)cc(N2CCC(CC2)CN)cn1)Cc1nc(oc1)C
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)Cc1coc(n1)C
• InChI: InChI=1S/C15H21N5O2/c1-11-18-13(10-22-11)9-20-15(21)6-14(8-17-20)19-4-2-12(7-16)3-5-19/h6,8,10,12H,2-5,7,9,16H2,1H3
• InChIKey: OJMBNMMNLLHOCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8792875
• LogD (pH = 7.4): -3.466599
• Log P: -0.85499394
• 摩尔折射率: 83.9921 cm^3
• 极化性: 31.261295 Å^3
• 极化表面积: 87.96 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: 1
• Log P: -1.03
• LOG S: -1.84
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 4