4-(4-fluoropiperidine-1-carbonyl)-2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 621787
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c12c(C(=O)N(C2)CCc2ncn(c2)C)cccc1C(=O)N1CCC(CC1)F
• Canonical SMILES: FC1CCN(CC1)C(=O)c1cccc2c1CN(C2=O)CCc1ncn(c1)C
• InChI: InChI=1S/C20H23FN4O2/c1-23-11-15(22-13-23)7-10-25-12-18-16(3-2-4-17(18)20(25)27)19(26)24-8-5-14(21)6-9-24/h2-4,11,13-14H,5-10,12H2,1H3
• InChIKey: AGZFBGNKLNGTQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoropiperidine-1-carbonyl)-2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 4-(4-fluoropiperidine-1-carbonyl)-2-[2-(1-methylimidazol-4-yl)ethyl]-3H-isoindol-1-one
• 别名: 4-[(4-fluoropiperidin-1-yl)carbonyl]-2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.902291
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.043926984
• LogD (pH = 7.4): 0.6401538
• Log P: 0.6777731
• 摩尔折射率: 101.0297 cm^3
• 极化性: 37.177357 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -0.94
• LOG S: -2.41
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4