1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 617223
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: N1(C(=O)Cc2cnccc2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H21FN2O2/c20-17-5-7-18(8-6-17)24-14-16-4-2-10-22(13-16)19(23)11-15-3-1-9-21-12-15/h1,3,5-9,12,16H,2,4,10-11,13-14H2
• InChIKey: PSNANRYPDKAMFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2497678
• LogD (pH = 7.4): 2.329655
• Log P: 2.3308017
• 摩尔折射率: 89.7441 cm^3
• 极化性: 34.571815 Å^3
• 极化表面积: 42.43 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: 2.6
• LOG S: -2.52
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5