(2E)-1-(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)-4-methylpent-2-en-1-one

• ChemBase编号: 821287
• 分子式: C14H27N3O3S
• 平均质量: 317.44748
• 单一同位素质量: 317.17731274
• SMILES: S(=O)(=O)(NCC1CN(C(=O)/C=C/C(C)C)CCC1)N(C)C
• Canonical SMILES: CC(/C=C/C(=O)N1CCCC(C1)CNS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C14H27N3O3S/c1-12(2)7-8-14(18)17-9-5-6-13(11-17)10-15-21(19,20)16(3)4/h7-8,12-13,15H,5-6,9-11H2,1-4H3/b8-7+
• InChIKey: VAHAOMMYTLGHMH-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)-4-methylpent-2-en-1-one
• IUPAC传统名: (2E)-1-(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)-4-methylpent-2-en-1-one
• 别名: N,N-dimethyl-N'-({1-[(2E)-4-methyl-2-pentenoyl]-3-piperidinyl}methyl)sulfamide

理论计算性质

JChem

• Acid pKa: 11.463844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3100944
• LogD (pH = 7.4): 0.31006473
• Log P: 0.310098
• 摩尔折射率: 85.444 cm^3
• 极化性: 33.614986 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: 1.07
• LOG S: -4.55
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3