4-(5-methylpyridin-2-yl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 375597
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(nccc1)Cc1c(CN2CCC(c3ncc(cc3)C)(CC2)O)cccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H26N4O/c1-18-7-8-21(23-15-18)22(27)9-13-25(14-10-22)16-19-5-2-3-6-20(19)17-26-12-4-11-24-26/h2-8,11-12,15,27H,9-10,13-14,16-17H2,1H3
• InChIKey: WAVJULVVXFYZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16373695
• LogD (pH = 7.4): 1.5973012
• Log P: 2.7148764
• 摩尔折射率: 118.8555 cm^3
• 极化性: 41.41838 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.63
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5