4-({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)-1-methylpiperazin-2-one

• ChemBase编号: 573649
• 分子式: C19H26FN3O4
• 平均质量: 379.4258432
• 单一同位素质量: 379.19073455
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CC(=O)N(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCN(C(=O)C1)C)F
• InChI: InChI=1S/C19H26FN3O4/c1-21-8-9-22(12-17(21)24)13-19(26)6-3-7-23(18(19)25)11-14-10-15(27-2)4-5-16(14)20/h4-5,10,26H,3,6-9,11-13H2,1-2H3
• InChIKey: AHOHRTWANXLFTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)-1-methylpiperazin-2-one
• IUPAC传统名: 4-({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)-1-methylpiperazin-2-one
• 别名: 4-{[1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.440187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2321123
• LogD (pH = 7.4): -0.10632692
• Log P: -0.031456362
• 摩尔折射率: 98.255 cm^3
• 极化性: 37.793144 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.5
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5