1-[(2-fluorophenyl)methyl]-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidin-2-one

• ChemBase编号: 623432
• 分子式: C26H27FN2O2
• 平均质量: 418.5031832
• 单一同位素质量: 418.20565633
• SMILES: N1(C(=O)CCC(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C26H27FN2O2/c27-23-8-4-2-6-20(23)17-29-18-21(9-10-24(29)30)25(31)28-15-13-26(14-16-28)12-11-19-5-1-3-7-22(19)26/h1-8,11-12,21H,9-10,13-18H2
• InChIKey: ABTBCBGJMAXHFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidin-2-one
• 别名: 1-(2-fluorobenzyl)-5-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3165815
• LogD (pH = 7.4): 3.3165822
• Log P: 3.3165822
• 摩尔折射率: 119.9024 cm^3
• 极化性: 45.410164 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.4
• LOG S: -4.24
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3