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

• ChemBase编号: 701172
• 分子式: C17H24ClN3O3S
• 平均质量: 385.90876
• 单一同位素质量: 385.12269032
• SMILES: S(=O)(=O)(NCC1CN(C(=O)/C=C/c2cc(Cl)ccc2)CCC1)N(C)C
• Canonical SMILES: Clc1cccc(c1)/C=C/C(=O)N1CCCC(C1)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H24ClN3O3S/c1-20(2)25(23,24)19-12-15-6-4-10-21(13-15)17(22)9-8-14-5-3-7-16(18)11-14/h3,5,7-9,11,15,19H,4,6,10,12-13H2,1-2H3/b9-8+
• InChIKey: ACVHZNZNMXVYGX-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3-chlorophenyl)-1-(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-3-(3-chlorophenyl)-1-(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)prop-2-en-1-one
• 别名: N'-({1-[(2E)-3-(3-chlorophenyl)-2-propenoyl]-3-piperidinyl}methyl)-N,N-dimethylsulfamide

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): 1.3990561
• LogD (pH = 7.4): 1.3990257
• Log P: 1.3990588
• 摩尔折射率: 101.1942 cm^3
• 极化性: 39.631115 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: 1.89
• LOG S: -5.72
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4