4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(5-methylfuran-2-yl)methyl]benzamide

• ChemBase编号: 514573
• 分子式: C20H27N3O5S
• 平均质量: 421.51048
• 单一同位素质量: 421.16714198
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2oc(cc2)C)cc1)N(C)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H27N3O5S/c1-15-4-7-19(27-15)14-21-20(24)16-5-8-17(9-6-16)28-18-10-12-23(13-11-18)29(25,26)22(2)3/h4-9,18H,10-14H2,1-3H3,(H,21,24)
• InChIKey: CPKJAWXCIDLXPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(5-methylfuran-2-yl)methyl]benzamide
• IUPAC传统名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[(5-methylfuran-2-yl)methyl]benzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-[(5-methyl-2-furyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.845708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6142075
• LogD (pH = 7.4): 0.614209
• Log P: 0.614209
• 摩尔折射率: 110.5409 cm^3
• 极化性: 42.95691 Å^3
• 极化表面积: 92.09 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: 7
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.86
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5