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

• ChemBase编号: 631229
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: N1=C(C(=O)N(CC2CCN(CCc3c(F)cccc3)CC2)C)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C20H27FN4O2/c1-24(20(27)18-6-7-19(26)23-22-18)14-15-8-11-25(12-9-15)13-10-16-4-2-3-5-17(16)21/h2-5,15H,6-14H2,1H3,(H,23,26)
• InChIKey: DVOYMERQSYTGGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.642707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.091637
• LogD (pH = 7.4): 0.6510457
• Log P: 1.8209472
• 摩尔折射率: 102.631 cm^3
• 极化性: 38.93239 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.6
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6