1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 357617
• 分子式: C18H26FN3OS
• 平均质量: 351.4819432
• 单一同位素质量: 351.17806169
• SMILES: N1(C(=O)CSC)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3OS/c1-24-14-18(23)22-8-2-3-17(13-22)21-11-9-20(10-12-21)16-6-4-15(19)5-7-16/h4-7,17H,2-3,8-14H2,1H3
• InChIKey: YJWCYKTURNGEOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 1-(4-fluorophenyl)-4-{1-[(methylthio)acetyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.59271973
• LogD (pH = 7.4): 2.139791
• Log P: 2.3957891
• 摩尔折射率: 98.7348 cm^3
• 极化性: 37.56728 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.77
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3