2-(azepan-1-yl)-1-(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 665612
• 分子式: C16H32N4O3S
• 平均质量: 360.51528
• 单一同位素质量: 360.2195119
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CN2CCCCCC2)CCC1)N(C)C
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)N(C)C)CN1CCCCCC1
• InChI: InChI=1S/C16H32N4O3S/c1-18(2)24(22,23)17-12-15-8-7-11-20(13-15)16(21)14-19-9-5-3-4-6-10-19/h15,17H,3-14H2,1-2H3
• InChIKey: JIMHOQXMSUEPQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-1-(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(azepan-1-yl)-1-(3-{[(dimethylsulfamoyl)amino]methyl}piperidin-1-yl)ethanone
• 别名: N'-{[1-(1-azepanylacetyl)-3-piperidinyl]methyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 11.464234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1111856
• LogD (pH = 7.4): -1.3404893
• Log P: -0.3779845
• 摩尔折射率: 96.1452 cm^3
• 极化性: 38.340862 Å^3
• 极化表面积: 72.96 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: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.38
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4