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

• ChemBase编号: 575297
• 分子式: C18H27N3O5S
• 平均质量: 397.48908
• 单一同位素质量: 397.16714198
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NC3CCOC3)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)NC1COCC1
• InChI: InChI=1S/C18H27N3O5S/c1-20(2)27(23,24)21-9-6-16(7-10-21)26-17-5-3-4-14(12-17)18(22)19-15-8-11-25-13-15/h3-5,12,15-16H,6-11,13H2,1-2H3,(H,19,22)
• InChIKey: FXJAHXYHJHWRPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.663109
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46884722
• LogD (pH = 7.4): -0.46884575
• Log P: -0.46884573
• 摩尔折射率: 101.9978 cm^3
• 极化性: 40.23828 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.05
• LOG S: -4.48
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4