3-{[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl}-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 833775
• 分子式: C17H25FN2O4
• 平均质量: 340.3898032
• 单一同位素质量: 340.17983551
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(CNC(CO)(CO)C)O
• Canonical SMILES: OCC(NCC1(O)CCCN(C1=O)Cc1ccc(cc1)F)(CO)C
• InChI: InChI=1S/C17H25FN2O4/c1-16(11-21,12-22)19-10-17(24)7-2-8-20(15(17)23)9-13-3-5-14(18)6-4-13/h3-6,19,21-22,24H,2,7-12H2,1H3
• InChIKey: ZTMYRWTWFHOSEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl}-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl}-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-({[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.444732
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.976136
• LogD (pH = 7.4): -1.2758175
• Log P: -0.24356121
• 摩尔折射率: 87.6589 cm^3
• 极化性: 34.177467 Å^3
• 极化表面积: 93.03 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: 4
• Log P: 0.04
• LOG S: -3.03
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 7