1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase编号: 685731
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: n1(nc(c(c1C)CC(=O)N1CC(Cc2ccccc2)(CO)CCC1)C)c1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1c(C)nn(c1C)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C26H31N3O2/c1-20-24(21(2)29(27-20)23-12-7-4-8-13-23)16-25(31)28-15-9-14-26(18-28,19-30)17-22-10-5-3-6-11-22/h3-8,10-13,30H,9,14-19H2,1-2H3
• InChIKey: CAWVZHRTTKMVAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
• 别名: {3-benzyl-1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5581927
• LogD (pH = 7.4): 3.5590835
• Log P: 3.559095
• 摩尔折射率: 124.5665 cm^3
• 极化性: 48.21233 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -5.87
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6