N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}piperidine-1-sulfonamide

• ChemBase编号: 633451
• 分子式: C17H24FN3O3S
• 平均质量: 369.4541632
• 单一同位素质量: 369.15224086
• SMILES: S(=O)(=O)(N1CCCCC1)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: O=C1CC(CN1CCc1ccc(cc1)F)NS(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C17H24FN3O3S/c18-15-6-4-14(5-7-15)8-11-20-13-16(12-17(20)22)19-25(23,24)21-9-2-1-3-10-21/h4-7,16,19H,1-3,8-13H2
• InChIKey: PQNPBFZYYJRVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}piperidine-1-sulfonamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}piperidine-1-sulfonamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 10.018579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9295627
• LogD (pH = 7.4): 0.9286496
• Log P: 0.9295744
• 摩尔折射率: 93.3585 cm^3
• 极化性: 36.90315 Å^3
• 极化表面积: 69.72 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: 3.58
• LOG S: -4.12
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4