methyl 1-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine-2-carboxylate

• ChemBase编号: 566451
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: c1(C(=O)N2C(C(=O)OC)CCCC2)nnn(c1)Cc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1nnn(c1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H19ClN4O3/c1-25-17(24)15-7-2-3-8-22(15)16(23)14-11-21(20-19-14)10-12-5-4-6-13(18)9-12/h4-6,9,11,15H,2-3,7-8,10H2,1H3
• InChIKey: AMBMQDBGFDVZPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{1-[(3-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidine-2-carboxylate
• 别名: methyl 1-{[1-(3-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7187903
• LogD (pH = 7.4): 2.7187903
• Log P: 2.7187903
• 摩尔折射率: 103.9766 cm^3
• 极化性: 35.346313 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.94
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4