3-{[(2-fluoroethyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 562780
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C1(=O)C(O)(CNCCF)CCCN1CCCc1ccccc1
• Canonical SMILES: FCCNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C17H25FN2O2/c18-10-11-19-14-17(22)9-5-13-20(16(17)21)12-4-8-15-6-2-1-3-7-15/h1-3,6-7,19,22H,4-5,8-14H2
• InChIKey: RFGQGSIYHZMXNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451672
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.70892185
• LogD (pH = 7.4): 1.0089234
• Log P: 1.5878168
• 摩尔折射率: 84.5057 cm^3
• 极化性: 32.901962 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.62
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7