1-(cyclobutylmethyl)-3-({[(2-fluorophenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 559434
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCc1c(F)cccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccccc1F)CC1CCC1
• InChI: InChI=1S/C18H25FN2O2/c19-16-8-2-1-7-15(16)11-20-13-18(23)9-4-10-21(17(18)22)12-14-5-3-6-14/h1-2,7-8,14,20,23H,3-6,9-13H2
• InChIKey: PABBHVQHVMMSJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-({[(2-fluorophenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-({[(2-fluorophenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-{[(2-fluorobenzyl)amino]methyl}-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.451292
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.46599728
• LogD (pH = 7.4): 1.2683403
• Log P: 2.021445
• 摩尔折射率: 87.3089 cm^3
• 极化性: 33.98631 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.57
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6