1-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 687790
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: n1(c(=O)cccc1)CC(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C19H21FN2O3/c20-16-6-8-17(9-7-16)25-14-15-4-3-11-21(12-15)19(24)13-22-10-2-1-5-18(22)23/h1-2,5-10,15H,3-4,11-14H2
• InChIKey: SQEKEWYVBQBNHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.291767
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6560014
• LogD (pH = 7.4): 1.6560014
• Log P: 1.6560014
• 摩尔折射率: 93.562 cm^3
• 极化性: 35.113354 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.55
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5