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

• ChemBase编号: 413052
• 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)(CN1CCC(C(=O)N)CC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCC(CC1)C(=O)N)F
• InChI: InChI=1S/C20H28FN3O4/c1-28-16-3-4-17(21)15(11-16)12-24-8-2-7-20(27,19(24)26)13-23-9-5-14(6-10-23)18(22)25/h3-4,11,14,27H,2,5-10,12-13H2,1H3,(H2,22,25)
• InChIKey: XGSIBAPVKYLEOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.445416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0033994
• LogD (pH = 7.4): -1.5173693
• Log P: 0.2878438
• 摩尔折射率: 102.7279 cm^3
• 极化性: 39.62249 Å^3
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.41
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6