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

• ChemBase编号: 722330
• 分子式: C19H23FN2O3S
• 平均质量: 378.4609232
• 单一同位素质量: 378.14134183
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCc1sccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1cccs1)F
• InChI: InChI=1S/C19H23FN2O3S/c1-25-15-5-6-17(20)14(10-15)12-22-8-3-7-19(24,18(22)23)13-21-11-16-4-2-9-26-16/h2,4-6,9-10,21,24H,3,7-8,11-13H2,1H3
• InChIKey: NKOBBYYSWSLDAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43340293
• LogD (pH = 7.4): 1.2736062
• Log P: 2.2759824
• 摩尔折射率: 98.7316 cm^3
• 极化性: 38.155003 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: 2.05
• LOG S: -3.71
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7