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

• ChemBase编号: 380694
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: n1nc([nH]c1Cc1ccc(NC(=O)NC2CCN(C(=O)OCC)CC2)cc1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C19H26N6O3/c1-3-28-19(27)25-10-8-16(9-11-25)22-18(26)21-15-6-4-14(5-7-15)12-17-20-13(2)23-24-17/h4-7,16H,3,8-12H2,1-2H3,(H,20,23,24)(H2,21,22,26)
• InChIKey: UQUYVESDDKWDBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.241772
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.32954353
• LogD (pH = 7.4): 0.33234197
• Log P: 0.33243388
• 摩尔折射率: 107.3632 cm^3
• 极化性: 39.51471 Å^3
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.82
• LOG S: -2.72
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 6