3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 847454
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(CNC1Cc2c(C1)cccc2)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNC1Cc2c(C1)cccc2)F
• InChI: InChI=1S/C23H27FN2O3/c1-29-20-7-8-21(24)18(13-20)14-26-10-4-9-23(28,22(26)27)15-25-19-11-16-5-2-3-6-17(16)12-19/h2-3,5-8,13,19,25,28H,4,9-12,14-15H2,1H3
• InChIKey: JLCYLQUDRKRSEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.452941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3318169
• LogD (pH = 7.4): 1.0580918
• Log P: 2.7514176
• 摩尔折射率: 109.5765 cm^3
• 极化性: 42.255177 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.11
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5