1-(2-{1-[2-(4-fluorophenoxy)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 586541
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(C(C2=CCCN(C2)CCOc2ccc(F)cc2)CCCC1)C(=O)C
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCC=C(C1)C1CCCCN1C(=O)C
• InChI: InChI=1S/C20H27FN2O2/c1-16(24)23-12-3-2-6-20(23)17-5-4-11-22(15-17)13-14-25-19-9-7-18(21)8-10-19/h5,7-10,20H,2-4,6,11-15H2,1H3
• InChIKey: UTCPXQPQCGEPEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[2-(4-fluorophenoxy)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(2-{1-[2-(4-fluorophenoxy)ethyl]-5,6-dihydro-2H-pyridin-3-yl}piperidin-1-yl)ethanone
• 别名: 5-(1-acetylpiperidin-2-yl)-1-[2-(4-fluorophenoxy)ethyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.19956373
• LogD (pH = 7.4): 1.5745451
• Log P: 2.4296372
• 摩尔折射率: 97.7282 cm^3
• 极化性: 37.477467 Å^3
• 极化表面积: 32.78 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: 2.44
• LOG S: -3.81
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5