1'-[(2-fluoro-4-methoxyphenyl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]

• ChemBase编号: 747247
• 分子式: C20H23FN2O
• 平均质量: 326.4078232
• 单一同位素质量: 326.17944159
• SMILES: N1c2c(C3(C1)CCN(Cc1c(cc(cc1)OC)F)CC3)cccc2
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC2(CC1)CNc1c2cccc1
• InChI: InChI=1S/C20H23FN2O/c1-24-16-7-6-15(18(21)12-16)13-23-10-8-20(9-11-23)14-22-19-5-3-2-4-17(19)20/h2-7,12,22H,8-11,13-14H2,1H3
• InChIKey: LKEYYXMXLDTRIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36440292
• LogD (pH = 7.4): 2.1583123
• Log P: 3.1814935
• 摩尔折射率: 96.2482 cm^3
• 极化性: 36.104954 Å^3
• 极化表面积: 24.5 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: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.16
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 3