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

• ChemBase编号: 755694
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(C(=O)N2CC(Nc3cc(F)ccc3)CCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C18H20FN3O3/c1-25-17-10-20-15(9-16(17)23)18(24)22-7-3-6-14(11-22)21-13-5-2-4-12(19)8-13/h2,4-5,8-10,14,21H,3,6-7,11H2,1H3,(H,20,23)
• InChIKey: KAADWCWOFIDVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}-5-methoxy-1H-pyridin-4-one
• 别名: 2-({3-[(3-fluorophenyl)amino]-1-piperidinyl}carbonyl)-5-methoxy-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.246198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2852018
• LogD (pH = 7.4): 1.2846396
• Log P: 1.2905562
• 摩尔折射率: 94.9663 cm^3
• 极化性: 34.45489 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.28
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4