4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 557004
• 分子式: C19H26FN3O4
• 平均质量: 379.4258432
• 单一同位素质量: 379.19073455
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N1CCC(CC1)O
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C19H26FN3O4/c1-27-15-3-2-13(16(20)10-15)12-23-9-6-21-19(26)17(23)11-18(25)22-7-4-14(24)5-8-22/h2-3,10,14,17,24H,4-9,11-12H2,1H3,(H,21,26)
• InChIKey: FHQKEACFHUWIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(2-fluoro-4-methoxybenzyl)-3-[2-(4-hydroxy-1-piperidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.244708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72929746
• LogD (pH = 7.4): -0.49568292
• Log P: -0.4917135
• 摩尔折射率: 97.984 cm^3
• 极化性: 37.793343 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: 0.28
• LOG S: -0.8
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4