3-hydroxy-3-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 864538
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C1(=O)C(O)(CNCc2cn(nc2)C)CCCN1CCCc1ccccc1
• Canonical SMILES: Cn1ncc(c1)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-23-15-18(14-22-23)13-21-16-20(26)10-6-12-24(19(20)25)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,14-15,21,26H,5-6,9-13,16H2,1H3
• InChIKey: HLWCMXACSJOACK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0510174
• LogD (pH = 7.4): 0.678005
• Log P: 1.5391601
• 摩尔折射率: 113.4215 cm^3
• 极化性: 39.52846 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.82
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8