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

• ChemBase编号: 487589
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)(O)c1ccc(cn1)C)n1cccn1
• InChI: InChI=1S/C22H26N4O2/c1-17-4-7-21(23-15-17)22(27)8-12-25(13-9-22)16-18-14-19(28-2)5-6-20(18)26-11-3-10-24-26/h3-7,10-11,14-15,27H,8-9,12-13,16H2,1-2H3
• InChIKey: BDAHJWGQOUSRKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.399266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18688814
• LogD (pH = 7.4): 1.5960802
• Log P: 2.4906905
• 摩尔折射率: 110.1644 cm^3
• 极化性: 42.845314 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.82
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5