5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 837754
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C19H21FN2O3/c1-13-9-18(23)17(10-21-13)19(24)22-8-2-3-14(11-22)12-25-16-6-4-15(20)5-7-16/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,21,23)
• InChIKey: HGQJDVAFPJVTAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.123665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.000547
• LogD (pH = 7.4): 2.0005398
• Log P: 2.0005476
• 摩尔折射率: 94.0452 cm^3
• 极化性: 35.113354 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.36
• LOG S: -2.87
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4