1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-N,N-diethylpiperidine-4-carboxamide

• ChemBase编号: 524068
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)CC
• InChI: InChI=1S/C26H31N5O2/c1-3-29(4-2)25(32)22-15-17-30(18-16-22)26(33)23-19-31(28-27-23)24(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22,24H,3-4,15-18H2,1-2H3
• InChIKey: UIAGKVYACCEPJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6399217
• LogD (pH = 7.4): 3.6399221
• Log P: 3.6399221
• 摩尔折射率: 140.2083 cm^3
• 极化性: 48.93875 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -4.67
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5