1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(2-methoxyethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 637677
• 分子式: C17H25FN2O4
• 平均质量: 340.3898032
• 单一同位素质量: 340.17983551
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCOC
• Canonical SMILES: COCCNCC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C17H25FN2O4/c1-23-9-7-19-12-17(22)6-3-8-20(16(17)21)11-13-10-14(24-2)4-5-15(13)18/h4-5,10,19,22H,3,6-9,11-12H2,1-2H3
• InChIKey: BVFLEWXIZYGSSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.331381
• LogD (pH = 7.4): -0.73064375
• Log P: 0.59165233
• 摩尔折射率: 88.2726 cm^3
• 极化性: 34.29989 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.02
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8