1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}but-3-en-1-one

• ChemBase编号: 835402
• 分子式: C17H22FNO
• 平均质量: 275.3610832
• 单一同位素质量: 275.16854255
• SMILES: N1(C(=O)CC=C)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: C=CCC(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C17H22FNO/c1-2-5-17(20)19-11-4-7-15(13-19)10-9-14-6-3-8-16(18)12-14/h2-3,6,8,12,15H,1,4-5,7,9-11,13H2
• InChIKey: LZZFGPDJMMYXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}but-3-en-1-one
• IUPAC传统名: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}but-3-en-1-one
• 别名: 1-(3-butenoyl)-3-[2-(3-fluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6391623
• LogD (pH = 7.4): 3.6391625
• Log P: 3.6391625
• 摩尔折射率: 79.6583 cm^3
• 极化性: 30.394869 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.1
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5