(1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol

• ChemBase编号: 546850
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(ncc(c1)CN1CCC(C(c2ncccc2)O)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C22H26N4O/c1-17-5-4-6-20(13-17)26-16-18(14-24-26)15-25-11-8-19(9-12-25)22(27)21-7-2-3-10-23-21/h2-7,10,13-14,16,19,22,27H,8-9,11-12,15H2,1H3
• InChIKey: WIICWOZXXFGMRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol
• IUPAC传统名: (1-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol
• 别名: (1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.552053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6802043
• LogD (pH = 7.4): 2.4615529
• Log P: 3.0927718
• 摩尔折射率: 108.2247 cm^3
• 极化性: 42.190468 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: 2.11
• LOG S: -1.34
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5