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

• ChemBase编号: 405550
• 分子式: C28H28N4O
• 平均质量: 436.54812
• 单一同位素质量: 436.22631154
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C28H28N4O/c1-21-11-8-9-17-25(21)24-16-10-18-31(19-24)28(33)26-20-32(30-29-26)27(22-12-4-2-5-13-22)23-14-6-3-7-15-23/h2-9,11-15,17,20,24,27H,10,16,18-19H2,1H3
• InChIKey: YLPILVUSTREZFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.0753503
• LogD (pH = 7.4): 6.0753503
• Log P: 6.0753503
• 摩尔折射率: 142.4634 cm^3
• 极化性: 49.899044 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -7.31
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5