3-[(cyclopentylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 759928
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(CNC1CCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H24F2N2O2/c19-15-8-3-5-13(16(15)20)11-22-10-4-9-18(24,17(22)23)12-21-14-6-1-2-7-14/h3,5,8,14,21,24H,1-2,4,6-7,9-12H2
• InChIKey: FXVJYQJHJAJVPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclopentylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(cyclopentylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(cyclopentylamino)methyl]-1-(2,3-difluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.460574
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8931903
• LogD (pH = 7.4): 0.119283244
• Log P: 2.2937028
• 摩尔折射率: 87.3955 cm^3
• 极化性: 33.70155 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: 2.78
• LOG S: -3.53
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5