1-[(2-fluoro-5-methoxyphenyl)methyl]-3-{[(furan-3-ylmethyl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase编号: 654722
• 分子式: C19H23FN2O4
• 平均质量: 362.3953232
• 单一同位素质量: 362.16418545
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCc1cocc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1cocc1)F
• InChI: InChI=1S/C19H23FN2O4/c1-25-16-3-4-17(20)15(9-16)11-22-7-2-6-19(24,18(22)23)13-21-10-14-5-8-26-12-14/h3-5,8-9,12,21,24H,2,6-7,10-11,13H2,1H3
• InChIKey: RAKVXNLBLFHGRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99239284
• LogD (pH = 7.4): 0.741917
• Log P: 1.5033464
• 摩尔折射率: 94.3551 cm^3
• 极化性: 36.375065 Å^3
• 极化表面积: 74.94 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: 1.53
• LOG S: -3.15
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7