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

• ChemBase编号: 731233
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: n1c(nnn1C)c1ccc(NC(=O)NC2CCN(C(=O)OCC)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C17H23N7O3/c1-3-27-17(26)24-10-8-14(9-11-24)19-16(25)18-13-6-4-12(5-7-13)15-20-22-23(2)21-15/h4-7,14H,3,8-11H2,1-2H3,(H2,18,19,25)
• InChIKey: NTACDXPUGFDONC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7877395
• LogD (pH = 7.4): 1.7877381
• Log P: 1.7877395
• 摩尔折射率: 123.1671 cm^3
• 极化性: 37.567593 Å^3
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.860552

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.08
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 5