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

• ChemBase编号: 616024
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCC(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCC(C)C)F
• InChI: InChI=1S/C18H27FN2O3/c1-13(2)10-20-12-18(23)7-4-8-21(17(18)22)11-14-9-15(24-3)5-6-16(14)19/h5-6,9,13,20,23H,4,7-8,10-12H2,1-3H3
• InChIKey: BJDPTVLYUDPOOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.461893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3077792
• LogD (pH = 7.4): -0.3214882
• Log P: 1.882931
• 摩尔折射率: 90.9733 cm^3
• 极化性: 35.406124 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.14
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7