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

• ChemBase编号: 654961
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C1(=O)C(O)(CNCc2cc(ncc2)C)CCCN1CCc1ccccc1
• Canonical SMILES: Cc1nccc(c1)CNCC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-17-14-19(8-11-23-17)15-22-16-21(26)10-5-12-24(20(21)25)13-9-18-6-3-2-4-7-18/h2-4,6-8,11,14,22,26H,5,9-10,12-13,15-16H2,1H3
• InChIKey: HAQPATHEBLXRLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2040446
• LogD (pH = 7.4): 0.4851727
• Log P: 1.5804292
• 摩尔折射率: 102.3517 cm^3
• 极化性: 39.986855 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.01
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7