1'-[(3,5-difluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 769945
• 分子式: C20H21F2NO
• 平均质量: 329.3836464
• 单一同位素质量: 329.15912074
• SMILES: C12(c3c(CC1O)cccc3)CCN(Cc1cc(cc(c1)F)F)CC2
• Canonical SMILES: Fc1cc(CN2CCC3(CC2)C(O)Cc2c3cccc2)cc(c1)F
• InChI: InChI=1S/C20H21F2NO/c21-16-9-14(10-17(22)12-16)13-23-7-5-20(6-8-23)18-4-2-1-3-15(18)11-19(20)24/h1-4,9-10,12,19,24H,5-8,11,13H2
• InChIKey: XCHZREUKUSKMDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(3,5-difluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-[(3,5-difluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-(3,5-difluorobenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.476716
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2817234
• LogD (pH = 7.4): 3.0196176
• Log P: 3.5901673
• 摩尔折射率: 91.0487 cm^3
• 极化性: 34.492275 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.27
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 2