N-[2-(dimethylsulfamoyl)ethyl]-1-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 850153
• 分子式: C13H27N3O3S
• 平均质量: 305.43678
• 单一同位素质量: 305.17731274
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)C1CN(C(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H27N3O3S/c1-11(2)16-8-5-6-12(10-16)13(17)14-7-9-20(18,19)15(3)4/h11-12H,5-10H2,1-4H3,(H,14,17)
• InChIKey: BOUISWBSIBHUFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-1-isopropylpiperidine-3-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-1-isopropylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.591161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9257934
• LogD (pH = 7.4): -2.8065455
• Log P: -0.4979291
• 摩尔折射率: 80.1174 cm^3
• 极化性: 32.026817 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.76
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5