1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(pyridin-3-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 357971
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCc1cnccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1cccnc1)F
• InChI: InChI=1S/C20H24FN3O3/c1-27-17-5-6-18(21)16(10-17)13-24-9-3-7-20(26,19(24)25)14-23-12-15-4-2-8-22-11-15/h2,4-6,8,10-11,23,26H,3,7,9,12-14H2,1H3
• InChIKey: NEUCUPNWPJPIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(pyridin-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(pyridin-3-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[(pyridin-3-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5426718
• LogD (pH = 7.4): 0.1716261
• Log P: 1.1454285
• 摩尔折射率: 99.6848 cm^3
• 极化性: 38.57546 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -1.37
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7