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

• ChemBase编号: 370449
• 分子式: C18H22F3NO
• 平均质量: 325.3685896
• 单一同位素质量: 325.16534899
• SMILES: C(c1c(CCC2CN(C(=O)CC=C)CCC2)cccc1)(F)(F)F
• Canonical SMILES: C=CCC(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H22F3NO/c1-2-6-17(23)22-12-5-7-14(13-22)10-11-15-8-3-4-9-16(15)18(19,20)21/h2-4,8-9,14H,1,5-7,10-13H2
• InChIKey: NHIPRRLWXYOAPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.374309
• LogD (pH = 7.4): 4.374309
• Log P: 4.374309
• 摩尔折射率: 85.4156 cm^3
• 极化性: 31.735802 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: 4.1
• LOG S: -4.6
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5