N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-N'-(2-methylphenyl)ethanediamide

• ChemBase编号: 853035
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C(=O)Nc2c(C)cccc2)CC1)C
• Canonical SMILES: O=C(C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C)Nc1ccccc1C
• InChI: InChI=1S/C20H25N5O3/c1-14-5-3-4-6-17(14)23-20(28)19(27)21-12-15-7-9-25(10-8-15)16-11-18(26)24(2)22-13-16/h3-6,11,13,15H,7-10,12H2,1-2H3,(H,21,27)(H,23,28)
• InChIKey: RPKMVMCJHWVBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-N'-(2-methylphenyl)ethanediamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-N'-(2-methylphenyl)ethanediamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-N'-(2-methylphenyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 11.358906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0002669
• LogD (pH = 7.4): 1.0002238
• Log P: 1.0002689
• 摩尔折射率: 109.3088 cm^3
• 极化性: 39.84323 Å^3
• 极化表面积: 94.11 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: 2
• Log P: 0.81
• LOG S: -2.69
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5