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

• ChemBase编号: 567875
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)cc(=O)n(cc1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C18H20FN3O2/c1-20-6-5-15(12-17(20)23)18(24)22-9-7-21(8-10-22)13-14-3-2-4-16(19)11-14/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: NMQZRIVMLGBMJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1-methylpyridin-2-one
• 别名: 4-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12547122
• LogD (pH = 7.4): 0.99337894
• Log P: 1.030296
• 摩尔折射率: 91.4359 cm^3
• 极化性: 34.100323 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 0.35
• LOG S: -3.21
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3