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

• ChemBase编号: 518497
• 分子式: C20H25FN2O4
• 平均质量: 376.4219032
• 单一同位素质量: 376.17983551
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(Cc1cocc1)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN(Cc1cocc1)C)F
• InChI: InChI=1S/C20H25FN2O4/c1-22(11-15-6-9-27-13-15)14-20(25)7-3-8-23(19(20)24)12-16-10-17(26-2)4-5-18(16)21/h4-6,9-10,13,25H,3,7-8,11-12,14H2,1-2H3
• InChIKey: VJRMVWINJJNKDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7746341
• LogD (pH = 7.4): 0.9992452
• Log P: 1.8863944
• 摩尔折射率: 99.6498 cm^3
• 极化性: 38.206364 Å^3
• 极化表面积: 66.15 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: 1
• Log P: 1.99
• LOG S: -3.64
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7