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

• ChemBase编号: 427475
• 分子式: C24H28FN3O
• 平均质量: 393.4970232
• 单一同位素质量: 393.22164075
• SMILES: n1(ncc(c1)CN1CC(CCc2ccccc2)(CO)CCC1)c1ccc(cc1)F
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnn(c1)c1ccc(cc1)F)CCc1ccccc1
• InChI: InChI=1S/C24H28FN3O/c25-22-7-9-23(10-8-22)28-17-21(15-26-28)16-27-14-4-12-24(18-27,19-29)13-11-20-5-2-1-3-6-20/h1-3,5-10,15,17,29H,4,11-14,16,18-19H2
• InChIKey: FAVPOFGLNIDHFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7476914
• LogD (pH = 7.4): 3.5185828
• Log P: 4.478673
• 摩尔折射率: 115.2622 cm^3
• 极化性: 44.56647 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.26
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7