3-hydroxy-3-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 346236
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN(Cc1ncncc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCCc1ccccc1)Cc1ccncn1
• InChI: InChI=1S/C21H28N4O2/c1-24(15-19-10-12-22-17-23-19)16-21(27)11-6-14-25(20(21)26)13-5-9-18-7-3-2-4-8-18/h2-4,7-8,10,12,17,27H,5-6,9,11,13-16H2,1H3
• InChIKey: BYOPOYAKIGCWBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08669543
• LogD (pH = 7.4): 1.4892677
• Log P: 1.6523097
• 摩尔折射率: 105.9549 cm^3
• 极化性: 41.0123 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.16
• LOG S: -2.88
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 8