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

• ChemBase编号: 315313
• 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(Cc1nccnc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCCc1ccccc1)Cc1cnccn1
• InChI: InChI=1S/C21H28N4O2/c1-24(16-19-15-22-11-12-23-19)17-21(27)10-6-14-25(20(21)26)13-5-9-18-7-3-2-4-8-18/h2-4,7-8,11-12,15,27H,5-6,9-10,13-14,16-17H2,1H3
• InChIKey: KTLCPYAJCWFLGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3206657
• LogD (pH = 7.4): 1.0086675
• Log P: 1.1404752
• 摩尔折射率: 104.9768 cm^3
• 极化性: 41.008762 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: 1.21
• LOG S: -2.92
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 8