3-(2-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-2-oxoethyl)-6-methoxy-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 328318
• 分子式: C27H27FN4O3
• 平均质量: 474.5266832
• 单一同位素质量: 474.20671896
• SMILES: C1(=O)Nc2c(C1CC(=O)N1CC(c3c(cnc(n3)C)c3ccc(cc3)F)CCC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C2CC(=O)N1CCCC(C1)c1nc(C)ncc1c1ccc(cc1)F
• InChI: InChI=1S/C27H27FN4O3/c1-16-29-14-23(17-5-7-19(28)8-6-17)26(30-16)18-4-3-11-32(15-18)25(33)13-22-21-10-9-20(35-2)12-24(21)31-27(22)34/h5-10,12,14,18,22H,3-4,11,13,15H2,1-2H3,(H,31,34)
• InChIKey: OQHNOLGXFJWHQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-2-oxoethyl)-6-methoxy-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-(2-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-2-oxoethyl)-6-methoxy-1,3-dihydroindol-2-one
• 别名: 3-(2-{3-[5-(4-fluorophenyl)-2-methyl-4-pyrimidinyl]-1-piperidinyl}-2-oxoethyl)-6-methoxy-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.615027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.257313
• LogD (pH = 7.4): 3.2574377
• Log P: 3.257442
• 摩尔折射率: 131.3796 cm^3
• 极化性: 50.534252 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -6.32
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4