ethyl 4-{[(4-phenyl-1,2,3-thiadiazol-5-yl)carbamoyl]amino}piperidine-1-carboxylate

• ChemBase编号: 351297
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(c(nns1)c1ccccc1)NC(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1snnc1c1ccccc1
• InChI: InChI=1S/C17H21N5O3S/c1-2-25-17(24)22-10-8-13(9-11-22)18-16(23)19-15-14(20-21-26-15)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H2,18,19,23)
• InChIKey: NCSXRJAJMJQSAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(4-phenyl-1,2,3-thiadiazol-5-yl)carbamoyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(4-phenyl-1,2,3-thiadiazol-5-yl)carbamoyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-({[(4-phenyl-1,2,3-thiadiazol-5-yl)amino]carbonyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 9.501234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.118654
• LogD (pH = 7.4): 2.1154406
• Log P: 2.1186955
• 摩尔折射率: 98.811 cm^3
• 极化性: 38.335625 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.71
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5