1-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]-2-(morpholin-3-yl)ethan-1-one

• ChemBase编号: 763435
• 分子式: C17H24FN3O4S
• 平均质量: 385.4535632
• 单一同位素质量: 385.14715548
• SMILES: S(=O)(=O)(c1cc(c(N2CCN(C(=O)CC3NCCOC3)CC2)cc1)F)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1F)S(=O)(=O)C)CC1NCCOC1
• InChI: InChI=1S/C17H24FN3O4S/c1-26(23,24)14-2-3-16(15(18)11-14)20-5-7-21(8-6-20)17(22)10-13-12-25-9-4-19-13/h2-3,11,13,19H,4-10,12H2,1H3
• InChIKey: FVJNAFSRFXXSSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]-2-(morpholin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]-2-(morpholin-3-yl)ethanone
• 别名: 3-(2-{4-[2-fluoro-4-(methylsulfonyl)phenyl]-1-piperazinyl}-2-oxoethyl)morpholine

理论计算性质

JChem

• Acid pKa: 19.730078
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5635843
• LogD (pH = 7.4): -0.8470708
• Log P: -0.27495602
• 摩尔折射率: 96.6063 cm^3
• 极化性: 37.60878 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.6
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4