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

• ChemBase编号: 342349
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(=O)C(O)(CNCc2ncc(nc2)C)CCCN1CCc1ccccc1
• Canonical SMILES: Cc1cnc(cn1)CNCC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-16-12-23-18(14-22-16)13-21-15-20(26)9-5-10-24(19(20)25)11-8-17-6-3-2-4-7-17/h2-4,6-7,12,14,21,26H,5,8-11,13,15H2,1H3
• InChIKey: DWNJCTKJVOVFKX-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-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450926
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3254343
• LogD (pH = 7.4): 0.20046943
• Log P: 0.44422868
• 摩尔折射率: 99.6726 cm^3
• 极化性: 39.090866 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 0.78
• LOG S: -2.45
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7