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

• ChemBase编号: 325111
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(c(=O)cc(N2CCC(CC2)CN)cn1)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C18H25N5O3/c1-25-16-3-6-20-15(18(16)26-2)12-23-17(24)9-14(11-21-23)22-7-4-13(10-19)5-8-22/h3,6,9,11,13H,4-5,7-8,10,12,19H2,1-2H3
• InChIKey: SOVUNHYJMQETDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.17

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.674766
• LogD (pH = 7.4): -3.067774
• Log P: -0.452965
• 摩尔折射率: 99.6115 cm^3
• 极化性: 37.645638 Å^3
• 极化表面积: 93.28 Å^2