1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 457865
• 分子式: C20H30FN3O4
• 平均质量: 395.4683032
• 单一同位素质量: 395.22203468
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C20H30FN3O4/c1-28-17-3-4-18(21)16(13-17)14-24-6-2-5-20(27,19(24)26)15-23-9-7-22(8-10-23)11-12-25/h3-4,13,25,27H,2,5-12,14-15H2,1H3
• InChIKey: MXKRMLGASKRSPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441148
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.571559
• LogD (pH = 7.4): -0.801571
• Log P: 0.17869332
• 摩尔折射率: 104.8662 cm^3
• 极化性: 40.537884 Å^3
• 极化表面积: 76.48 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: 6
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.53
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 7