N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 457244
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: N1=C(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CCOC)CCC(=O)N1
• Canonical SMILES: COCCN(C(=O)C1=NNC(=O)CC1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H32N4O4/c1-29-14-13-26(22(28)19-7-8-21(27)24-23-19)15-17-9-11-25(12-10-17)16-18-5-3-4-6-20(18)30-2/h3-6,17H,7-16H2,1-2H3,(H,24,27)
• InChIKey: GDXUHZHZIAFKJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.642514
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6087586
• LogD (pH = 7.4): 0.15597293
• Log P: 1.1849372
• 摩尔折射率: 115.1663 cm^3
• 极化性: 44.39152 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.52
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7