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

• ChemBase编号: 337648
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: N1(C(=O)OCC)CCC(NC(=O)Nc2cc3ncsc3cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1ccc2c(c1)ncs2
• InChI: InChI=1S/C16H20N4O3S/c1-2-23-16(22)20-7-5-11(6-8-20)18-15(21)19-12-3-4-14-13(9-12)17-10-24-14/h3-4,9-11H,2,5-8H2,1H3,(H2,18,19,21)
• InChIKey: BMLXQFLBRWZZCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.027119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4709702
• LogD (pH = 7.4): 1.4711095
• Log P: 1.4711123
• 摩尔折射率: 91.6596 cm^3
• 极化性: 35.732094 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.05
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4