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

• ChemBase编号: 486649
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C1(=O)C(O)(CNCc2n[nH]c(c2)C)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNCc1n[nH]c(c1)C
• InChI: InChI=1S/C20H28N4O2/c1-16-13-18(23-22-16)14-21-15-20(26)10-6-12-24(19(20)25)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,13,21,26H,5-6,9-12,14-15H2,1H3,(H,22,23)
• InChIKey: AUMXUIWHDBGFLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44706
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.24257295
• LogD (pH = 7.4): 1.3667042
• Log P: 1.6965173
• 摩尔折射率: 102.833 cm^3
• 极化性: 39.53116 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 1.81
• LOG S: -3.35
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 8