ethyl[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)sulfamoyl]methylamine

• ChemBase编号: 829265
• 分子式: C16H26FN3O2S
• 平均质量: 343.4599432
• 单一同位素质量: 343.17297631
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(F)cccc2)CCC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)NCC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C16H26FN3O2S/c1-3-19(2)23(21,22)18-11-14-7-6-10-20(12-14)13-15-8-4-5-9-16(15)17/h4-5,8-9,14,18H,3,6-7,10-13H2,1-2H3
• InChIKey: KSCVWTSWNMRTSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)sulfamoyl]methylamine
• IUPAC传统名: ethyl[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)sulfamoyl]methylamine
• 别名: N-ethyl-N'-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 11.260021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4927124
• LogD (pH = 7.4): 1.1154547
• Log P: 1.4326708
• 摩尔折射率: 91.2796 cm^3
• 极化性: 36.048515 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.12
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5