1'-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)spiro[indene-1,4'-piperidine]

• ChemBase编号: 684154
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C22H20N4O/c27-21(20-16-26(24-23-20)18-7-2-1-3-8-18)25-14-12-22(13-15-25)11-10-17-6-4-5-9-19(17)22/h1-11,16H,12-15H2
• InChIKey: RIKFPIMYQXTMLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-(1-phenyl-1,2,3-triazole-4-carbonyl)spiro[indene-1,4'-piperidine]
• 别名: 1'-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7037413
• LogD (pH = 7.4): 3.7037413
• Log P: 3.7037413
• 摩尔折射率: 106.8928 cm^3
• 极化性: 40.236225 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.32
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2