4-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-N-methylbenzene-1-sulfonamide

• ChemBase编号: 644939
• 分子式: C19H24FN3O2S
• 平均质量: 377.4761632
• 单一同位素质量: 377.15732624
• SMILES: S(=O)(=O)(c1ccc(CN2CCN(Cc3cc(F)ccc3)CC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O2S/c1-21-26(24,25)19-7-5-16(6-8-19)14-22-9-11-23(12-10-22)15-17-3-2-4-18(20)13-17/h2-8,13,21H,9-12,14-15H2,1H3
• InChIKey: BDWWYAROFRLXKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-N-methylbenzenesulfonamide
• 别名: 4-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.176198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5329681
• LogD (pH = 7.4): 2.140787
• Log P: 2.4586442
• 摩尔折射率: 102.5344 cm^3
• 极化性: 40.059303 Å^3
• 极化表面积: 52.65 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.02
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5