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

• ChemBase编号: 537473
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1c(=O)n(ncc1N1CCC(CC1)CN)CCC1N(C)CCCC1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)CCC1CCCCN1C
• InChI: InChI=1S/C18H31N5O/c1-21-8-3-2-4-16(21)7-11-23-18(24)12-17(14-20-23)22-9-5-15(13-19)6-10-22/h12,14-16H,2-11,13,19H2,1H3
• InChIKey: LSEDSCWFHGNKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(1-methylpiperidin-2-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3-one
• 别名: 5-[4-(aminomethyl)piperidin-1-yl]-2-[2-(1-methylpiperidin-2-yl)ethyl]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): -5.989855
• LogD (pH = 7.4): -4.011253
• Log P: 0.26284242
• 摩尔折射率: 99.4483 cm^3
• 极化性: 37.578518 Å^3
• 极化表面积: 65.17 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.14
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 5