3-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 591702
• 分子式: C20H30FN3O3
• 平均质量: 379.4689032
• 单一同位素质量: 379.22712006
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCN(CC1)CC)O
• Canonical SMILES: CCN1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C20H30FN3O3/c1-3-22-9-11-23(12-10-22)15-20(26)7-4-8-24(19(20)25)14-16-13-17(27-2)5-6-18(16)21/h5-6,13,26H,3-4,7-12,14-15H2,1-2H3
• InChIKey: SZKWSORKXMFNCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(4-ethylpiperazin-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(4-ethylpiperazin-1-yl)methyl]-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7150134
• LogD (pH = 7.4): 0.021584716
• Log P: 1.2256033
• 摩尔折射率: 103.3225 cm^3
• 极化性: 39.886086 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.79
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6