3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-2-yl)propan-1-ol

• ChemBase编号: 448362
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1C(CCCO)CCCC1
• Canonical SMILES: OCCCC1CCCCN1Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1
• InChI: InChI=1S/C25H30FN3O2/c1-31-22-12-13-23(24(26)16-22)25-19(18-29(27-25)21-9-3-2-4-10-21)17-28-14-6-5-8-20(28)11-7-15-30/h2-4,9-10,12-13,16,18,20,30H,5-8,11,14-15,17H2,1H3
• InChIKey: BMPMYCDPVPJVGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-2-yl)propan-1-ol
• IUPAC传统名: 3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidin-2-yl)propan-1-ol
• 别名: 3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.972054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7231082
• LogD (pH = 7.4): 3.395377
• Log P: 4.815921
• 摩尔折射率: 122.0207 cm^3
• 极化性: 48.52813 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: 4.84
• LOG S: -5.12
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7