1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(2-methoxyethoxy)piperidine

• ChemBase编号: 466822
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H28N4O3/c1-30-16-17-31-21-12-14-27(15-13-21)24(29)22-18-28(26-25-22)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18,21,23H,12-17H2,1H3
• InChIKey: LKINSRQAHWGXIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(2-methoxyethoxy)piperidine
• IUPAC传统名: 1-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]-4-(2-methoxyethoxy)piperidine
• 别名: 1-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(2-methoxyethoxy)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1269965
• LogD (pH = 7.4): 3.1269968
• Log P: 3.1269968
• 摩尔折射率: 130.2326 cm^3
• 极化性: 45.434933 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -4.64
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7