1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 543138
• 分子式: C17H24FNOS
• 平均质量: 309.4419632
• 单一同位素质量: 309.15626361
• SMILES: N1(C(=O)CCSC)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C17H24FNOS/c1-21-11-9-17(20)19-10-3-5-15(13-19)8-7-14-4-2-6-16(18)12-14/h2,4,6,12,15H,3,5,7-11,13H2,1H3
• InChIKey: LROATAIELONTON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• 别名: 3-[2-(3-fluorophenyl)ethyl]-1-[3-(methylthio)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.856189
• LogD (pH = 7.4): 3.8561893
• Log P: 3.8561893
• 摩尔折射率: 87.4675 cm^3
• 极化性: 33.6993 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: 3.88
• LOG S: -4.78
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5