1'-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 691639
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1n(cc(n1)CN1CCC2(c3c(CC2O)cccc3)CC1)c1ccccc1
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)Cc1nnn(c1)c1ccccc1)cccc2
• InChI: InChI=1S/C22H24N4O/c27-21-14-17-6-4-5-9-20(17)22(21)10-12-25(13-11-22)15-18-16-26(24-23-18)19-7-2-1-3-8-19/h1-9,16,21,27H,10-15H2
• InChIKey: FWYUGUAGEMQENS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.476716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2712697
• LogD (pH = 7.4): 2.8273218
• Log P: 3.091178
• 摩尔折射率: 106.8124 cm^3
• 极化性: 41.396206 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.02
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3