N-(5-chloro-2-methoxyphenyl)-3-[1-(dimethylsulfamoyl)piperidin-3-yl]propanamide

• ChemBase编号: 652484
• 分子式: C17H26ClN3O4S
• 平均质量: 403.92404
• 单一同位素质量: 403.13325501
• SMILES: S(=O)(=O)(N1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1)N(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)S(=O)(=O)N(C)C)Cl
• InChI: InChI=1S/C17H26ClN3O4S/c1-20(2)26(23,24)21-10-4-5-13(12-21)6-9-17(22)19-15-11-14(18)7-8-16(15)25-3/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H,19,22)
• InChIKey: GWHHZJDMJMKATD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-[1-(dimethylsulfamoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-[1-(dimethylsulfamoyl)piperidin-3-yl]propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-{1-[(dimethylamino)sulfonyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 12.302461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5683087
• LogD (pH = 7.4): 1.568305
• Log P: 1.5683101
• 摩尔折射率: 103.4547 cm^3
• 极化性: 40.50491 Å^3
• 极化表面积: 78.95 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: 1.26
• LOG S: -3.22
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5