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

• ChemBase编号: 779169
• 分子式: C20H25FN2O3S
• 平均质量: 392.4875032
• 单一同位素质量: 392.15699189
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(Cc1sccc1)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN(Cc1cccs1)C)F
• InChI: InChI=1S/C20H25FN2O3S/c1-22(13-17-5-3-10-27-17)14-20(25)8-4-9-23(19(20)24)12-15-11-16(26-2)6-7-18(15)21/h3,5-7,10-11,25H,4,8-9,12-14H2,1-2H3
• InChIKey: HWAUURASZBATLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4015515
• LogD (pH = 7.4): 1.287666
• Log P: 2.6590302
• 摩尔折射率: 104.0263 cm^3
• 极化性: 39.98733 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.51
• LOG S: -4.21
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7