methyl 2-[methyl({2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl})sulfamoyl]benzoate

• ChemBase编号: 505531
• 分子式: C19H25N5O5S
• 平均质量: 435.4973
• 单一同位素质量: 435.15763993
• SMILES: S(=O)(=O)(c1c(C(=O)OC)cccc1)N(CCn1nnc(C(=O)N2CCCCC2)c1)C
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N(CCn1nnc(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C19H25N5O5S/c1-22(30(27,28)17-9-5-4-8-15(17)19(26)29-2)12-13-24-14-16(20-21-24)18(25)23-10-6-3-7-11-23/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3
• InChIKey: LSLCSKRTFCBSDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[methyl({2-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl})sulfamoyl]benzoate
• IUPAC传统名: methyl 2-[methyl({2-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl})sulfamoyl]benzoate
• 别名: methyl 2-[(methyl{2-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amino)sulfonyl]benzoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4130195
• LogD (pH = 7.4): 1.4130197
• Log P: 1.4130197
• 摩尔折射率: 122.0258 cm^3
• 极化性: 42.531464 Å^3
• 极化表面积: 114.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.92
• 极化表面积: 114.7 Å^2
• 可自由旋转的化学键: 6