4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-ethyl-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 485461
• 分子式: C21H33N3O5S
• 平均质量: 439.56882
• 单一同位素质量: 439.21409217
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(CC2OCCC2)CC)cc1)N(C)C
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)CC1CCCO1
• InChI: InChI=1S/C21H33N3O5S/c1-4-23(16-20-6-5-15-28-20)21(25)17-7-9-18(10-8-17)29-19-11-13-24(14-12-19)30(26,27)22(2)3/h7-10,19-20H,4-6,11-16H2,1-3H3
• InChIKey: NRJGVUBYZNQKOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-ethyl-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-ethyl-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-ethyl-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6289995
• LogD (pH = 7.4): 0.62900096
• Log P: 0.62900096
• 摩尔折射率: 116.2877 cm^3
• 极化性: 45.73528 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.19
• LOG S: -4.36
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5