1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 858882
• 分子式: C16H23FN2OS
• 平均质量: 310.4300232
• 单一同位素质量: 310.15151259
• SMILES: N1(C(=O)CSC(C)C)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CC(SCC(=O)N1CCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C16H23FN2OS/c1-13(2)21-12-16(20)19-8-6-18(7-9-19)11-14-4-3-5-15(17)10-14/h3-5,10,13H,6-9,11-12H2,1-2H3
• InChIKey: BNTZYIGQWJNKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(isopropylsulfanyl)ethanone
• 别名: 1-(3-fluorobenzyl)-4-[(isopropylthio)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.671602
• LogD (pH = 7.4): 2.2927663
• Log P: 2.31076
• 摩尔折射率: 86.8844 cm^3
• 极化性: 33.46524 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.79
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5