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

• ChemBase编号: 858843
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCc1ccccc1)F
• InChI: InChI=1S/C22H27FN2O3/c1-28-19-8-9-20(23)18(14-19)15-25-13-5-11-22(27,21(25)26)16-24-12-10-17-6-3-2-4-7-17/h2-4,6-9,14,24,27H,5,10-13,15-16H2,1H3
• InChIKey: QXJBMQPNVVKKPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4536495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43929976
• LogD (pH = 7.4): 0.9335746
• Log P: 2.6517622
• 摩尔折射率: 106.5967 cm^3
• 极化性: 41.218613 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -4.02
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8