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

• ChemBase编号: 353530
• 分子式: C16H22FNO2
• 平均质量: 279.3497832
• 单一同位素质量: 279.16345717
• SMILES: N1(C(=O)COC)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C16H22FNO2/c1-20-12-16(19)18-10-2-3-14(11-18)5-4-13-6-8-15(17)9-7-13/h6-9,14H,2-5,10-12H2,1H3
• InChIKey: KHNCDPBUBYOZJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-methoxyethanone
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1-(methoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.834637
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6239245
• LogD (pH = 7.4): 2.6239245
• Log P: 2.6239245
• 摩尔折射率: 76.8397 cm^3
• 极化性: 29.50472 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.88
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5