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

• ChemBase编号: 652061
• 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)CNCc1ncccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1ccccn1)F
• InChI: InChI=1S/C20H24FN3O3/c1-27-17-6-7-18(21)15(11-17)13-24-10-4-8-20(26,19(24)25)14-22-12-16-5-2-3-9-23-16/h2-3,5-7,9,11,22,26H,4,8,10,12-14H2,1H3
• InChIKey: YWGDABJLYIVWHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449498
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8055931
• LogD (pH = 7.4): 0.84091353
• Log P: 1.2269003
• 摩尔折射率: 99.1626 cm^3
• 极化性: 38.57627 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