1'-(4-fluoro-3-methoxybenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 473794
• 分子式: C21H22FNO3
• 平均质量: 355.4026832
• 单一同位素质量: 355.15837179
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)c1cc(c(cc1)F)OC)CC2
• Canonical SMILES: COc1cc(ccc1F)C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C21H22FNO3/c1-26-18-12-15(6-7-17(18)22)20(25)23-10-8-21(9-11-23)16-5-3-2-4-14(16)13-19(21)24/h2-7,12,19,24H,8-11,13H2,1H3
• InChIKey: YOQDAPOLJDJBPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.484296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6463895
• LogD (pH = 7.4): 2.6463897
• Log P: 2.6463897
• 摩尔折射率: 97.6246 cm^3
• 极化性: 36.91524 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 3.07
• LOG S: -4.41
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2