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

• ChemBase编号: 439437
• 分子式: C17H25FN2O4
• 平均质量: 340.3898032
• 单一同位素质量: 340.17983551
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(CCO)C)O
• Canonical SMILES: OCCN(CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F)C
• InChI: InChI=1S/C17H25FN2O4/c1-19(8-9-21)12-17(23)6-3-7-20(16(17)22)11-13-10-14(24-2)4-5-15(13)18/h4-5,10,21,23H,3,6-9,11-12H2,1-2H3
• InChIKey: MRHUCDRBQGVCNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44277
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.726207
• LogD (pH = 7.4): -1.0356205
• Log P: 0.33157375
• 摩尔折射率: 88.8161 cm^3
• 极化性: 34.230465 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.04
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7