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

• ChemBase编号: 388717
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1c(=O)n(ncc1N1CCC(CC1)CN)CCOc1c(OC)cccc1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)CCOc1ccccc1OC
• InChI: InChI=1S/C19H26N4O3/c1-25-17-4-2-3-5-18(17)26-11-10-23-19(24)12-16(14-21-23)22-8-6-15(13-20)7-9-22/h2-5,12,14-15H,6-11,13,20H2,1H3
• InChIKey: WHVWHBGBSFQPLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.263749
• LogD (pH = 7.4): -1.851121
• Log P: 0.7604833
• 摩尔折射率: 101.767 cm^3
• 极化性: 38.53014 Å^3
• 极化表面积: 80.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.71
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7