{3-[(2,4-difluorophenyl)methyl]-1-(1-methyl-1H-indole-3-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 378499
• 分子式: C23H24F2N2O2
• 平均质量: 398.4456664
• 单一同位素质量: 398.18058446
• SMILES: c1(C(=O)N2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)cn(c2c1cccc2)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cn(c2c1cccc2)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H24F2N2O2/c1-26-13-19(18-5-2-3-6-21(18)26)22(29)27-10-4-9-23(14-27,15-28)12-16-7-8-17(24)11-20(16)25/h2-3,5-8,11,13,28H,4,9-10,12,14-15H2,1H3
• InChIKey: YWISNWDJNKVCRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-(1-methyl-1H-indole-3-carbonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl}methanol
• 别名: {3-(2,4-difluorobenzyl)-1-[(1-methyl-1H-indol-3-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059475
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7700212
• LogD (pH = 7.4): 3.7700214
• Log P: 3.7700214
• 摩尔折射率: 108.8282 cm^3
• 极化性: 41.816235 Å^3
• 极化表面积: 45.47 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: 1
• Log P: 3.19
• LOG S: -5.7
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4