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

• ChemBase编号: 465530
• 分子式: C23H29FN2O3
• 平均质量: 400.4863632
• 单一同位素质量: 400.21622102
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(CCc1ccccc1)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN(CCc1ccccc1)C)F
• InChI: InChI=1S/C23H29FN2O3/c1-25(14-11-18-7-4-3-5-8-18)17-23(28)12-6-13-26(22(23)27)16-19-15-20(29-2)9-10-21(19)24/h3-5,7-10,15,28H,6,11-14,16-17H2,1-2H3
• InChIKey: YNNYFQGXVSGKFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19843934
• LogD (pH = 7.4): 1.3622929
• Log P: 3.03481
• 摩尔折射率: 111.8914 cm^3
• 极化性: 43.057163 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.88
• LOG S: -4.58
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8