1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 841527
• 分子式: C15H21FN2O3
• 平均质量: 296.3372432
• 单一同位素质量: 296.15362076
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCCO
• Canonical SMILES: OCCNCC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C15H21FN2O3/c16-13-5-2-1-4-12(13)10-18-8-3-6-15(21,14(18)20)11-17-7-9-19/h1-2,4-5,17,19,21H,3,6-11H2
• InChIKey: RADVYHVOWFUSCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451153
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8450665
• LogD (pH = 7.4): -1.2689617
• Log P: 0.10619707
• 摩尔折射率: 77.0582 cm^3
• 极化性: 29.854681 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: -0.21
• LOG S: -2.49
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6