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

• ChemBase编号: 344021
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NC(c3ccccc3)C)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)NC(c1ccccc1)C
• InChI: InChI=1S/C22H29N3O4S/c1-17(18-8-5-4-6-9-18)23-22(26)19-10-7-11-21(16-19)29-20-12-14-25(15-13-20)30(27,28)24(2)3/h4-11,16-17,20H,12-15H2,1-3H3,(H,23,26)
• InChIKey: LSXDFXHFVHPNFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-(1-phenylethyl)benzamide
• IUPAC传统名: 3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-(1-phenylethyl)benzamide
• 别名: 3-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-(1-phenylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.673513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7709746
• LogD (pH = 7.4): 1.7709761
• Log P: 1.7709761
• 摩尔折射率: 117.4191 cm^3
• 极化性: 46.117874 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: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -6.4
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5