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

• ChemBase编号: 464582
• 分子式: C20H28FN3O4
• 平均质量: 393.4524232
• 单一同位素质量: 393.20638461
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1C(C(=O)NCC1)(C)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCNC(=O)C1(C)C)F
• InChI: InChI=1S/C20H28FN3O4/c1-19(2)17(25)22-8-10-24(19)13-20(27)7-4-9-23(18(20)26)12-14-11-15(28-3)5-6-16(14)21/h5-6,11,27H,4,7-10,12-13H2,1-3H3,(H,22,25)
• InChIKey: WNONEKDFCWDLPW-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)-3,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)-3,3-dimethylpiperazin-2-one
• 别名: 4-{[1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-oxo-3-piperidinyl]methyl}-3,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.410119
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8178972
• LogD (pH = 7.4): 0.58370984
• Log P: 0.7463977
• 摩尔折射率: 102.5655 cm^3
• 极化性: 39.62249 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: 2.44
• LOG S: -1.19
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4