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

• ChemBase编号: 832831
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C19H21FN2O3/c1-21-9-4-8-17(18(21)23)19(24)22-10-3-5-14(12-22)13-25-16-7-2-6-15(20)11-16/h2,4,6-9,11,14H,3,5,10,12-13H2,1H3
• InChIKey: DWPFDTWSWQNFSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 3-({3-[(3-fluorophenoxy)methyl]-1-piperidinyl}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): 1.7652603
• LogD (pH = 7.4): 1.7652612
• Log P: 1.7652612
• 摩尔折射率: 93.5517 cm^3
• 极化性: 35.11352 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.51
• LOG S: -3.0
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4