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

• ChemBase编号: 792186
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c(=O)n(n(c1C)C)c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C26H33N3O2/c1-21-24(25(31)29(27(21)2)23-12-7-4-8-13-23)18-28-17-9-15-26(19-28,20-30)16-14-22-10-5-3-6-11-22/h3-8,10-13,30H,9,14-20H2,1-2H3
• InChIKey: MXBMINVHGARNFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25711605
• LogD (pH = 7.4): 1.9124594
• Log P: 3.3780077
• 摩尔折射率: 126.3588 cm^3
• 极化性: 48.419643 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.25
• 极化表面积: 50.4 Å^2
• 可自由旋转的化学键: 7