1-[(2-fluorophenyl)methyl]-3-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 390670
• 分子式: C23H26F2N2O2
• 平均质量: 400.4615464
• 单一同位素质量: 400.19623452
• SMILES: n1(c2c(c(c1C)CC(=O)N1CCC(CC1)F)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: FC1CCN(CC1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F
• InChI: InChI=1S/C23H26F2N2O2/c1-15-18(13-22(29)26-11-9-17(24)10-12-26)23-20(7-4-8-21(23)28)27(15)14-16-5-2-3-6-19(16)25/h2-3,5-6,17H,4,7-14H2,1H3
• InChIKey: GKOMPFCBIXBJNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-3-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-3-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]-2-methyl-6,7-dihydro-5H-indol-4-one
• 别名: 1-(2-fluorobenzyl)-3-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 16.277672
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.902824
• LogD (pH = 7.4): 2.9028242
• Log P: 2.9028242
• 摩尔折射率: 108.9478 cm^3
• 极化性: 40.60302 Å^3
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.45
• LOG S: -5.07
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4