1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(propylamino)methyl]piperidin-2-one

• ChemBase编号: 632683
• 分子式: C17H25FN2O3
• 平均质量: 324.3904032
• 单一同位素质量: 324.18492089
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCC
• Canonical SMILES: CCCNCC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C17H25FN2O3/c1-3-8-19-12-17(22)7-4-9-20(16(17)21)11-13-10-14(23-2)5-6-15(13)18/h5-6,10,19,22H,3-4,7-9,11-12H2,1-2H3
• InChIKey: ASTDHZBNYVDSLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(propylamino)methyl]piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(propylamino)methyl]piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-[(propylamino)methyl]piperidin-2-one

理论计算性质

JChem

• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.458136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6504222
• LogD (pH = 7.4): -0.53218794
• Log P: 1.5179582
• 摩尔折射率: 86.5017 cm^3
• 极化性: 33.572094 Å^3

Provided by Chembridge

• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.74