2-ethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 494234
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)c2c(CC)cccc2)CC1)C
• Canonical SMILES: CCc1ccccc1C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H26N4O2/c1-3-16-6-4-5-7-18(16)20(26)21-13-15-8-10-24(11-9-15)17-12-19(25)23(2)22-14-17/h4-7,12,14-15H,3,8-11,13H2,1-2H3,(H,21,26)
• InChIKey: XXMXRVGHBWHPPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2869425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9051143
• LogD (pH = 7.4): 1.9051161
• Log P: 1.9051161
• 摩尔折射率: 104.5081 cm^3
• 极化性: 38.39995 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.29
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5