1-(4-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 837689
• 分子式: C20H29FN2O
• 平均质量: 332.4554632
• 单一同位素质量: 332.22639178
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H29FN2O/c1-16(24)22-13-10-20(11-14-22)23-12-2-3-18(15-23)5-4-17-6-8-19(21)9-7-17/h6-9,18,20H,2-5,10-15H2,1H3
• InChIKey: BKQGCFURQWOKGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}piperidin-1-yl)ethanone
• 别名: 1'-acetyl-3-[2-(4-fluorophenyl)ethyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6312922
• LogD (pH = 7.4): 0.31018496
• Log P: 2.8248522
• 摩尔折射率: 95.8374 cm^3
• 极化性: 36.959362 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.91
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4