3-({[(4-fluoro-3-methylphenyl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 693670
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: C1(=O)C(O)(CNCc2cc(c(cc2)F)C)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc(c(c1)C)F)CCc1ccccc1
• InChI: InChI=1S/C22H27FN2O2/c1-17-14-19(8-9-20(17)23)15-24-16-22(27)11-5-12-25(21(22)26)13-10-18-6-3-2-4-7-18/h2-4,6-9,14,24,27H,5,10-13,15-16H2,1H3
• InChIKey: CXEPEUSFPQVHPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4-fluoro-3-methylphenyl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-({[(4-fluoro-3-methylphenyl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-{[(4-fluoro-3-methylbenzyl)amino]methyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46927005
• LogD (pH = 7.4): 2.1175683
• Log P: 3.3228548
• 摩尔折射率: 105.1747 cm^3
• 极化性: 40.53408 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.75
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7