3-(azonan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 647071
• 分子式: C22H33FN2O3
• 平均质量: 392.5074232
• 单一同位素质量: 392.24752115
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCCCCCCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCCCCCCC1)F
• InChI: InChI=1S/C22H33FN2O3/c1-28-19-9-10-20(23)18(15-19)16-25-14-8-11-22(27,21(25)26)17-24-12-6-4-2-3-5-7-13-24/h9-10,15,27H,2-8,11-14,16-17H2,1H3
• InChIKey: PDPWILVLTPYWBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.494661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27516353
• LogD (pH = 7.4): 0.38836807
• Log P: 3.2057478
• 摩尔折射率: 108.4688 cm^3
• 极化性: 42.029373 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -5.53
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5