1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 438484
• 分子式: C18H27FN2O4
• 平均质量: 354.4163832
• 单一同位素质量: 354.19548557
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(CNC(CO)(C)C)O
• Canonical SMILES: OCC(NCC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F)(C)C
• InChI: InChI=1S/C18H27FN2O4/c1-17(2,12-22)20-11-18(24)7-4-8-21(16(18)23)10-13-9-14(25-3)5-6-15(13)19/h5-6,9,20,22,24H,4,7-8,10-12H2,1-3H3
• InChIKey: BZJZYYAJMVIWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[(2-hydroxy-1,1-dimethylethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449143
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3803751
• LogD (pH = 7.4): -0.89110374
• Log P: 0.6456775
• 摩尔折射率: 92.5784 cm^3
• 极化性: 36.060707 Å^3
• 极化表面积: 82.03 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: 3
• Log P: 0.47
• LOG S: -2.19
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 7