6-{[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 368328
• 分子式: C17H26FN3O4S
• 平均质量: 387.4694432
• 单一同位素质量: 387.16280555
• SMILES: S(=O)(=O)(c1cc(c(N2CCN(CC3(O)CNCCOC3)CC2)cc1)F)C
• Canonical SMILES: Fc1cc(ccc1N1CCN(CC1)CC1(O)CNCCOC1)S(=O)(=O)C
• InChI: InChI=1S/C17H26FN3O4S/c1-26(23,24)14-2-3-16(15(18)10-14)21-7-5-20(6-8-21)12-17(22)11-19-4-9-25-13-17/h2-3,10,19,22H,4-9,11-13H2,1H3
• InChIKey: BMLLNCHWDNQMOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol
• 别名: 6-({4-[2-fluoro-4-(methylsulfonyl)phenyl]piperazin-1-yl}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.292459
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.5408776
• LogD (pH = 7.4): -2.171544
• Log P: -0.37805036
• 摩尔折射率: 98.4077 cm^3
• 极化性: 38.518063 Å^3
• 极化表面积: 82.11 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: 6
• 质子供体: 2
• Log P: 0.26
• LOG S: 0.23
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4