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

• ChemBase编号: 359129
• 分子式: C21H31FN2O4
• 平均质量: 394.4802432
• 单一同位素质量: 394.2267857
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCC(CC1)CCO)O
• Canonical SMILES: OCCC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C21H31FN2O4/c1-28-18-3-4-19(22)17(13-18)14-24-9-2-8-21(27,20(24)26)15-23-10-5-16(6-11-23)7-12-25/h3-4,13,16,25,27H,2,5-12,14-15H2,1H3
• InChIKey: BRZJFYOJRLAWMX-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)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[4-(2-hydroxyethyl)piperidin-1-yl]methyl}piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[4-(2-hydroxyethyl)piperidin-1-yl]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.448108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1911483
• LogD (pH = 7.4): -0.83272904
• Log P: 1.1669511
• 摩尔折射率: 105.7441 cm^3
• 极化性: 40.841045 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: 1.38
• LOG S: -3.25
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7