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

• ChemBase编号: 646172
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(CNC1Cc2c(C1)cccc2)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H25FN2O2/c23-19-8-6-16(7-9-19)14-25-11-3-10-22(27,21(25)26)15-24-20-12-17-4-1-2-5-18(17)13-20/h1-2,4-9,20,24,27H,3,10-15H2
• InChIKey: ALRRFFIZZNNHPP-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-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-(4-fluorobenzyl)-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): -0.17414564
• LogD (pH = 7.4): 1.2157631
• Log P: 2.909089
• 摩尔折射率: 103.1133 cm^3
• 极化性: 39.7279 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: 3.21
• LOG S: -4.42
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5