ethyl 4-[(benzylsulfamoyl)amino]piperidine-1-carboxylate

• ChemBase编号: 703011
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S(=O)(=O)(NC1CCN(C(=O)OCC)CC1)NCc1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C15H23N3O4S/c1-2-22-15(19)18-10-8-14(9-11-18)17-23(20,21)16-12-13-6-4-3-5-7-13/h3-7,14,16-17H,2,8-12H2,1H3
• InChIKey: OWDSUUTZXPNLTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(benzylsulfamoyl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(benzylsulfamoyl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-{[(benzylamino)sulfonyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 10.744453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4103187
• LogD (pH = 7.4): 0.41014686
• Log P: 0.41032088
• 摩尔折射率: 87.3421 cm^3
• 极化性: 34.95451 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.78
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5