6-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 730423
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: N1=C(C(=O)N2CC(Nc3ccc(F)cc3)CCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C16H19FN4O2/c17-11-3-5-12(6-4-11)18-13-2-1-9-21(10-13)16(23)14-7-8-15(22)20-19-14/h3-6,13,18H,1-2,7-10H2,(H,20,22)
• InChIKey: LTDGPKIXASFOBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-({3-[(4-fluorophenyl)amino]-1-piperidinyl}carbonyl)-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.6422825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0187802
• LogD (pH = 7.4): 1.0598968
• Log P: 1.0604695
• 摩尔折射率: 84.4883 cm^3
• 极化性: 31.308046 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -4.29
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3