2-{4-[4-(aminomethyl)piperidin-1-yl]-6-oxo-1,6-dihydropyridazin-1-yl}ethyl benzoate

• ChemBase编号: 505833
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1c(=O)n(ncc1N1CCC(CC1)CN)CCOC(=O)c1ccccc1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)CCOC(=O)c1ccccc1
• InChI: InChI=1S/C19H24N4O3/c20-13-15-6-8-22(9-7-15)17-12-18(24)23(21-14-17)10-11-26-19(25)16-4-2-1-3-5-16/h1-5,12,14-15H,6-11,13,20H2
• InChIKey: HBMFUWIJBHCTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(aminomethyl)piperidin-1-yl]-6-oxo-1,6-dihydropyridazin-1-yl}ethyl benzoate
• IUPAC传统名: 2-{4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl}ethyl benzoate
• 别名: 2-[4-[4-(aminomethyl)-1-piperidinyl]-6-oxo-1(6H)-pyridazinyl]ethyl benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9449294
• LogD (pH = 7.4): -1.5323014
• Log P: 1.0793028
• 摩尔折射率: 100.8659 cm^3
• 极化性: 37.915634 Å^3
• 极化表面积: 88.23 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: 1.36
• LOG S: -2.96
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 7