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

• ChemBase编号: 659619
• 分子式: C19H27FN2O4
• 平均质量: 366.4270832
• 单一同位素质量: 366.19548557
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCC(CC1)O)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCC(CC1)O)F
• InChI: InChI=1S/C19H27FN2O4/c1-26-16-3-4-17(20)14(11-16)12-22-8-2-7-19(25,18(22)24)13-21-9-5-15(23)6-10-21/h3-4,11,15,23,25H,2,5-10,12-13H2,1H3
• InChIKey: DCXIPOAODVVKGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7949994
• LogD (pH = 7.4): -1.1488726
• Log P: 0.33973536
• 摩尔折射率: 96.2481 cm^3
• 极化性: 37.17689 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.32
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5