3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 503263
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C1(=O)C(O)(CNCc2ncc(nc2)C)CCCN1CCCc1ccccc1
• Canonical SMILES: Cc1cnc(cn1)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-17-13-24-19(15-23-17)14-22-16-21(27)10-6-12-25(20(21)26)11-5-9-18-7-3-2-4-8-18/h2-4,7-8,13,15,22,27H,5-6,9-12,14,16H2,1H3
• InChIKey: CGMFNUKGIHRSIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.88086575
• LogD (pH = 7.4): 0.64503807
• Log P: 0.88879734
• 摩尔折射率: 104.2736 cm^3
• 极化性: 40.93252 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.92
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 8