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

• ChemBase编号: 850817
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(C(=O)N2CC(Nc3ccc(F)cc3)CCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C18H20FN3O2/c1-12-4-9-16(17(23)20-12)18(24)22-10-2-3-15(11-22)21-14-7-5-13(19)6-8-14/h4-9,15,21H,2-3,10-11H2,1H3,(H,20,23)
• InChIKey: MMAVFZLTCKOYIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-6-methyl-1H-pyridin-2-one
• 别名: 3-({3-[(4-fluorophenyl)amino]-1-piperidinyl}carbonyl)-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.751414
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2872095
• LogD (pH = 7.4): 1.3286246
• Log P: 1.3293527
• 摩尔折射率: 93.2647 cm^3
• 极化性: 33.728783 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.66
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3