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

• ChemBase编号: 449335
• 分子式: C21H23ClFNO2
• 平均质量: 375.8642232
• 单一同位素质量: 375.14013488
• SMILES: C12(c3c(CC1O)cccc3)CCN(Cc1cc(c(c(c1)Cl)OC)F)CC2
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C21H23ClFNO2/c1-26-20-17(22)10-14(11-18(20)23)13-24-8-6-21(7-9-24)16-5-3-2-4-15(16)12-19(21)25/h2-5,10-11,19,25H,6-9,12-13H2,1H3
• InChIKey: DYYMIFSGWXLPSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.476716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8889842
• LogD (pH = 7.4): 3.5319135
• Log P: 3.8938386
• 摩尔折射率: 102.1003 cm^3
• 极化性: 39.251087 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.5
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3