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

• ChemBase编号: 446540
• 分子式: C18H24FNO
• 平均质量: 289.3876632
• 单一同位素质量: 289.18419261
• SMILES: N1(C(=O)CCC=C)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C18H24FNO/c1-2-3-9-18(21)20-12-5-7-16(14-20)11-10-15-6-4-8-17(19)13-15/h2,4,6,8,13,16H,1,3,5,7,9-12,14H2
• InChIKey: XIDIBDPTTXWWPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.0837307
• LogD (pH = 7.4): 4.083731
• Log P: 4.083731
• 摩尔折射率: 84.2593 cm^3
• 极化性: 32.236244 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.6
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 6