3-[(ethylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 820329
• 分子式: C15H21FN2O2
• 平均质量: 280.3378432
• 单一同位素质量: 280.15870614
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCC
• Canonical SMILES: CCNCC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H21FN2O2/c1-2-17-11-15(20)8-3-9-18(14(15)19)10-12-4-6-13(16)7-5-12/h4-7,17,20H,2-3,8-11H2,1H3
• InChIKey: YPOBBJUJZRGHEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(ethylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(ethylamino)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(ethylamino)methyl]-1-(4-fluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.455624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9847167
• LogD (pH = 7.4): -0.74108016
• Log P: 1.153107
• 摩尔折射率: 75.5145 cm^3
• 极化性: 29.199385 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: 1.76
• LOG S: -2.46
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3