1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 357237
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C18H25N3O2/c1-14-9-15(2)16(17(10-14)21-8-4-6-19-21)11-20-7-3-5-18(23,12-20)13-22/h4,6,8-10,22-23H,3,5,7,11-13H2,1-2H3
• InChIKey: MOWAGQQSEKRNCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: 1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-3-(hydroxymethyl)piperidin-3-ol
• 别名: 1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.575293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1004943
• LogD (pH = 7.4): 0.5442334
• Log P: 2.036433
• 摩尔折射率: 92.7302 cm^3
• 极化性: 35.860046 Å^3
• 极化表面积: 61.52 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: 1.53
• LOG S: -1.8
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4