1-[(3-fluorophenyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-one

• ChemBase编号: 751536
• 分子式: C17H19FN2OS
• 平均质量: 318.4089632
• 单一同位素质量: 318.12021246
• SMILES: N1(C(=O)CN(Cc2c(ccs2)C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)Cc1sccc1C
• InChI: InChI=1S/C17H19FN2OS/c1-13-5-8-22-16(13)11-19-6-7-20(17(21)12-19)10-14-3-2-4-15(18)9-14/h2-5,8-9H,6-7,10-12H2,1H3
• InChIKey: ACBNXAZWFBLLNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-[(3-methyl-2-thienyl)methyl]-2-piperazinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0048585
• LogD (pH = 7.4): 3.0883007
• Log P: 3.1549883
• 摩尔折射率: 87.092 cm^3
• 极化性: 33.04968 Å^3
• 极化表面积: 23.55 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: 2.77
• LOG S: -3.89
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4