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

• ChemBase编号: 833805
• 分子式: C22H31FN4O3
• 平均质量: 418.5049432
• 单一同位素质量: 418.23801909
• SMILES: N1=C(C(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)CCC(=O)N1C
• Canonical SMILES: COCCN(C(=O)C1=NN(C(=O)CC1)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H31FN4O3/c1-25-21(28)8-7-20(24-25)22(29)27(13-14-30-2)15-17-9-11-26(12-10-17)16-18-5-3-4-6-19(18)23/h3-6,17H,7-16H2,1-2H3
• InChIKey: WSFDREIIIJQZTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-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): -0.7807692
• LogD (pH = 7.4): 0.98581547
• Log P: 1.7089865
• 摩尔折射率: 113.8162 cm^3
• 极化性: 43.39173 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: 3.1
• LOG S: -2.89
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 7