(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-(2-phenoxyethyl)piperidin-3-yl)methanol

• ChemBase编号: 585525
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(F)ccc1n1cccn1)CCOc1ccccc1
• InChI: InChI=1S/C24H28FN3O2/c25-21-8-9-23(28-14-5-12-26-28)20(16-21)17-27-13-4-10-24(18-27,19-29)11-15-30-22-6-2-1-3-7-22/h1-3,5-9,12,14,16,29H,4,10-11,13,15,17-19H2
• InChIKey: BRWACGBABGOOBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-(2-phenoxyethyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-3-(2-phenoxyethyl)piperidin-3-yl)methanol
• 别名: [1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-3-(2-phenoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0902416
• LogD (pH = 7.4): 2.8626041
• Log P: 3.7977734
• 摩尔折射率: 116.7548 cm^3
• 极化性: 45.313545 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -3.96
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8