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

• ChemBase编号: 843868
• 分子式: C18H23F2NO
• 平均质量: 307.3781264
• 单一同位素质量: 307.1747708
• SMILES: N1(C(=O)CCC=C)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H23F2NO/c1-2-3-6-18(22)21-11-4-5-15(13-21)8-7-14-9-10-16(19)17(20)12-14/h2,9-10,12,15H,1,3-8,11,13H2
• InChIKey: ZOANHSMOIIIYEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}pent-4-en-1-one
• IUPAC传统名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}pent-4-en-1-one
• 别名: 3-[2-(3,4-difluorophenyl)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): 4.226433
• LogD (pH = 7.4): 4.2264333
• Log P: 4.2264333
• 摩尔折射率: 84.4757 cm^3
• 极化性: 31.912497 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: 3.77
• LOG S: -4.93
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 6