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

• ChemBase编号: 611171
• 分子式: C18H24FN3O4
• 平均质量: 365.3992632
• 单一同位素质量: 365.17508448
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CC(=O)NCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCNC(=O)C1)F
• InChI: InChI=1S/C18H24FN3O4/c1-26-14-3-4-15(19)13(9-14)10-22-7-2-5-18(25,17(22)24)12-21-8-6-20-16(23)11-21/h3-4,9,25H,2,5-8,10-12H2,1H3,(H,20,23)
• InChIKey: KANGBRNDXPQTKP-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)piperazin-2-one
• IUPAC传统名: 4-({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperazin-2-one
• 别名: 4-{[1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.409963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2878736
• LogD (pH = 7.4): -0.30576235
• Log P: -0.25513244
• 摩尔折射率: 93.3583 cm^3
• 极化性: 35.96526 Å^3
• 极化表面积: 82.11 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: 2
• Log P: -0.42
• LOG S: -2.81
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5