3-[(cyclopentylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 378584
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(CNC1CCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H24F2N2O2/c19-15-7-6-13(10-16(15)20)11-22-9-3-8-18(24,17(22)23)12-21-14-4-1-2-5-14/h6-7,10,14,21,24H,1-5,8-9,11-12H2
• InChIKey: HJWJRPBIDMAXDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclopentylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(cyclopentylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(cyclopentylamino)methyl]-1-(3,4-difluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.460603
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8931903
• LogD (pH = 7.4): 0.11928324
• Log P: 2.2937028
• 摩尔折射率: 87.3955 cm^3
• 极化性: 33.701694 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: -3.6
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5