4-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 779330
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C18H25N3O3/c1-14-16(11-20-10-6-9-18(24,12-20)13-22)17(23)21(19(14)2)15-7-4-3-5-8-15/h3-5,7-8,22,24H,6,9-13H2,1-2H3
• InChIKey: DGNXMTFXHFDZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 13.575195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7254283
• LogD (pH = 7.4): -0.958718
• Log P: 0.051626936
• 摩尔折射率: 93.9608 cm^3
• 极化性: 35.827847 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.83
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4