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

• ChemBase编号: 506806
• 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)cc(=O)n(cc1)C
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C19H21FN2O3/c1-21-10-8-15(11-18(21)23)19(24)22-9-2-3-14(12-22)13-25-17-6-4-16(20)5-7-17/h4-8,10-11,14H,2-3,9,12-13H2,1H3
• InChIKey: ZPTVCQMRERTAMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
• 别名: 4-({3-[(4-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): 1.6130706
• LogD (pH = 7.4): 1.6130719
• Log P: 1.613072
• 摩尔折射率: 93.4766 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.02
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4