3-[(4-acetylpiperazin-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 395191
• 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)(CN1CCN(C(=O)C)CC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCN(CC1)C(=O)C)F
• InChI: InChI=1S/C20H28FN3O4/c1-15(25)23-10-8-22(9-11-23)14-20(27)6-3-7-24(19(20)26)13-16-12-17(28-2)4-5-18(16)21/h4-5,12,27H,3,6-11,13-14H2,1-2H3
• InChIKey: SSSJYWVDRSAABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-acetylpiperazin-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(4-acetylpiperazin-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(4-acetylpiperazin-1-yl)methyl]-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7542576
• LogD (pH = 7.4): -0.18265572
• Log P: 0.09568967
• 摩尔折射率: 102.8451 cm^3
• 极化性: 39.62249 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: 0.66
• LOG S: -2.63
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5