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

• ChemBase编号: 856755
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(CNC1CCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCC1)Cc1ccccc1F
• InChI: InChI=1S/C17H23FN2O2/c18-15-8-2-1-5-13(15)11-20-10-4-9-17(22,16(20)21)12-19-14-6-3-7-14/h1-2,5,8,14,19,22H,3-4,6-7,9-12H2
• InChIKey: VSQZVYMUJKLKBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.454984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4293951
• LogD (pH = 7.4): -0.17899503
• Log P: 1.7064323
• 摩尔折射率: 82.5781 cm^3
• 极化性: 32.150032 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: 2.14
• LOG S: -2.85
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5