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

• ChemBase编号: 431197
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: N1=C(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN4O2/c1-22-17(24)9-8-16(21-22)18(25)20-14-6-4-10-23(12-14)11-13-5-2-3-7-15(13)19/h2-3,5,7,14H,4,6,8-12H2,1H3,(H,20,25)
• InChIKey: VPBLYSMNTWFSAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.453846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15029281
• LogD (pH = 7.4): 1.3255543
• Log P: 1.5290881
• 摩尔折射率: 92.8372 cm^3
• 极化性: 35.33503 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.69
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4