1-[(3,4-difluorophenyl)methyl]-3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase编号: 636667
• 分子式: C22H24F2N2O2
• 平均质量: 386.4349664
• 单一同位素质量: 386.18058446
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(CNC1Cc2c(C1)cccc2)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1Cc2c(C1)cccc2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H24F2N2O2/c23-19-7-6-15(10-20(19)24)13-26-9-3-8-22(28,21(26)27)14-25-18-11-16-4-1-2-5-17(16)12-18/h1-2,4-7,10,18,25,28H,3,8-9,11-14H2
• InChIKey: KBKQNAHDAHDOLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-hydroxypiperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.45297
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.031443704
• LogD (pH = 7.4): 1.358465
• Log P: 3.051791
• 摩尔折射率: 103.3297 cm^3
• 极化性: 39.416748 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.74
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5