(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 744974
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2c(n3nccc3)ccc(c2)F)CC1)O
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(CC1)C(c1nccn1C)O)n1cccn1
• InChI: InChI=1S/C20H24FN5O/c1-24-12-8-22-20(24)19(27)15-5-10-25(11-6-15)14-16-13-17(21)3-4-18(16)26-9-2-7-23-26/h2-4,7-9,12-13,15,19,27H,5-6,10-11,14H2,1H3
• InChIKey: ZSCZMGMLYDTIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: (1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)(1-methylimidazol-2-yl)methanol
• 别名: {1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75873786
• LogD (pH = 7.4): 1.2711886
• Log P: 2.0366254
• 摩尔折射率: 103.2575 cm^3
• 极化性: 39.530277 Å^3
• 极化表面积: 59.11 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: 1.48
• LOG S: -2.15
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 5