3-chloro-N-[(1-ethylpiperidin-3-yl)methyl]-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 564288
• 分子式: C14H20ClFN2O2S
• 平均质量: 334.8372032
• 单一同位素质量: 334.09180479
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)Cl)NCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNS(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C14H20ClFN2O2S/c1-2-18-7-3-4-11(10-18)9-17-21(19,20)12-5-6-14(16)13(15)8-12/h5-6,8,11,17H,2-4,7,9-10H2,1H3
• InChIKey: BATSHYBZSNPMOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(1-ethylpiperidin-3-yl)methyl]-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-chloro-N-[(1-ethylpiperidin-3-yl)methyl]-4-fluorobenzenesulfonamide
• 别名: 3-chloro-N-[(1-ethylpiperidin-3-yl)methyl]-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.15481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28335592
• LogD (pH = 7.4): 1.4809958
• Log P: 2.139395
• 摩尔折射率: 83.0527 cm^3
• 极化性: 32.764572 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -3.81
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4