3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(2S)-1-hydroxypropan-2-yl]benzamide

• ChemBase编号: 579021
• 分子式: C17H27N3O5S
• 平均质量: 385.47838
• 单一同位素质量: 385.16714198
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N[C@H](CO)C)ccc2)CC1)N(C)C
• Canonical SMILES: OC[C@@H](NC(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C17H27N3O5S/c1-13(12-21)18-17(22)14-5-4-6-16(11-14)25-15-7-9-20(10-8-15)26(23,24)19(2)3/h4-6,11,13,15,21H,7-10,12H2,1-3H3,(H,18,22)/t13-/m0/s1
• InChIKey: INCFUOHHAXCXAL-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(2S)-1-hydroxypropan-2-yl]benzamide
• IUPAC传统名: 3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(2S)-1-hydroxypropan-2-yl]benzamide
• 别名: 3-({1-[(dimethylamino)sulfonyl]piperidin-4-yl}oxy)-N-[(1S)-2-hydroxy-1-methylethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.534675
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6436005
• LogD (pH = 7.4): -0.6435991
• Log P: -0.6435991
• 摩尔折射率: 99.0988 cm^3
• 极化性: 39.052414 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: -1.03
• LOG S: -2.44
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5