N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)pyridazine-4-carboxamide

• ChemBase编号: 464462
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)c1cnncc1
• Canonical SMILES: COCCN(C(=O)c1ccnnc1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN4O2/c1-28-13-12-26(21(27)18-6-9-23-24-14-18)15-17-7-10-25(11-8-17)16-19-4-2-3-5-20(19)22/h2-6,9,14,17H,7-8,10-13,15-16H2,1H3
• InChIKey: UTQIQSSIMUFYNE-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)pyridazine-4-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)pyridazine-4-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-N-(2-methoxyethyl)pyridazine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1083599
• LogD (pH = 7.4): 0.6582311
• Log P: 1.3814023
• 摩尔折射率: 108.7778 cm^3
• 极化性: 40.549057 Å^3
• 极化表面积: 58.56 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: 0.32
• LOG S: -3.6
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8