3-chloro-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 346007
• 分子式: C17H17ClFN3O2
• 平均质量: 349.7871832
• 单一同位素质量: 349.0993327
• SMILES: c1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H17ClFN3O2/c18-15-9-13(10-20-16(15)23)17(24)22-6-4-21(5-7-22)11-12-2-1-3-14(19)8-12/h1-3,8-10H,4-7,11H2,(H,20,23)
• InChIKey: CUWZYPBCRKLFKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-1H-pyridin-2-one
• 别名: 3-chloro-5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.243213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56253654
• LogD (pH = 7.4): 1.4250296
• Log P: 1.4674056
• 摩尔折射率: 91.3305 cm^3
• 极化性: 34.153576 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 0.2
• LOG S: -3.23
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3