1'-[4-(4H-1,2,4-triazol-4-yl)benzoyl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 630126
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n1(cnnc1)c1ccc(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C22H20N4O/c27-21(18-5-7-19(8-6-18)26-15-23-24-16-26)25-13-11-22(12-14-25)10-9-17-3-1-2-4-20(17)22/h1-10,15-16H,11-14H2
• InChIKey: LXMQDDQHRVYRHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[4-(4H-1,2,4-triazol-4-yl)benzoyl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[4-(1,2,4-triazol-4-yl)benzoyl]spiro[indene-1,4'-piperidine]
• 别名: 1'-[4-(4H-1,2,4-triazol-4-yl)benzoyl]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): 2.4155252
• LogD (pH = 7.4): 2.4156594
• Log P: 2.4156613
• 摩尔折射率: 118.7107 cm^3
• 极化性: 40.23165 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: 1.84
• LOG S: -3.37
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2