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

• ChemBase编号: 420794
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: N1=C(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)CCC(=O)N1C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)C1=NN(C(=O)CC1)C)CC(C)C
• InChI: InChI=1S/C24H36N4O3/c1-18(2)15-28(24(30)21-9-10-23(29)26(3)25-21)16-19-11-13-27(14-12-19)17-20-7-5-6-8-22(20)31-4/h5-8,18-19H,9-17H2,1-4H3
• InChIKey: MQSBMRYJELRWTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.09381264
• LogD (pH = 7.4): 1.6709388
• Log P: 2.699892
• 摩尔折射率: 122.7637 cm^3
• 极化性: 47.364277 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.18
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 6