1-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 329826
• 分子式: C20H26ClN5O2
• 平均质量: 403.90574
• 单一同位素质量: 403.17750278
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1nnn(c1)Cc1cccc(c1)Cl)CC
• InChI: InChI=1S/C20H26ClN5O2/c1-3-24(4-2)19(27)16-8-6-10-25(13-16)20(28)18-14-26(23-22-18)12-15-7-5-9-17(21)11-15/h5,7,9,11,14,16H,3-4,6,8,10,12-13H2,1-2H3
• InChIKey: JMVQGRIDXXSBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(3-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[1-(3-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6156337
• LogD (pH = 7.4): 2.6156342
• Log P: 2.6156342
• 摩尔折射率: 120.5763 cm^3
• 极化性: 41.263412 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 2.38
• LOG S: -3.72
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4