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

• ChemBase编号: 317312
• 分子式: C23H29N3O2S
• 平均质量: 411.56026
• 单一同位素质量: 411.19804818
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(C#Cc3ccccc3)cccc2)CCC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NCC1CCCN(C1)Cc1ccccc1C#Cc1ccccc1)C
• InChI: InChI=1S/C23H29N3O2S/c1-25(2)29(27,28)24-17-21-11-8-16-26(18-21)19-23-13-7-6-12-22(23)15-14-20-9-4-3-5-10-20/h3-7,9-10,12-13,21,24H,8,11,16-19H2,1-2H3
• InChIKey: AXDVWRVTTHMILJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.468063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6362337
• LogD (pH = 7.4): 2.3938851
• Log P: 3.0542305
• 摩尔折射率: 114.1512 cm^3
• 极化性: 46.699528 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.38
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6