dimethyl({[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}sulfamoyl)amine

• ChemBase编号: 816870
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: S(=O)(=O)(NCC1CN(CC#Cc2ccccc2)CCC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NCC1CCCN(C1)CC#Cc1ccccc1)C
• InChI: InChI=1S/C17H25N3O2S/c1-19(2)23(21,22)18-14-17-11-7-13-20(15-17)12-6-10-16-8-4-3-5-9-16/h3-5,8-9,17-18H,7,11-15H2,1-2H3
• InChIKey: ZXKVMHXKYKGAIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}sulfamoyl)amine
• IUPAC传统名: dimethyl({[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}sulfamoyl)amine
• 别名: N,N-dimethyl-N'-{[1-(3-phenyl-2-propyn-1-yl)-3-piperidinyl]methyl}sulfamide

理论计算性质

JChem

• Acid pKa: 11.467581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20988439
• LogD (pH = 7.4): 1.2265539
• Log P: 1.407005
• 摩尔折射率: 91.9465 cm^3
• 极化性: 37.11097 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.97
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5