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

• ChemBase编号: 547520
• 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)CN1CC(CCC1)CCCO
• Canonical SMILES: OCCCC1CCCN(C1)Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1
• InChI: InChI=1S/C25H30FN3O2/c1-31-22-11-12-23(24(26)15-22)25-20(18-29(27-25)21-9-3-2-4-10-21)17-28-13-5-7-19(16-28)8-6-14-30/h2-4,9-12,15,18-19,30H,5-8,13-14,16-17H2,1H3
• InChIKey: KSZRHIAACLNEGY-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-3-yl)propan-1-ol
• IUPAC传统名: 3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidin-3-yl)propan-1-ol
• 别名: 3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 16.785685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5494881
• LogD (pH = 7.4): 3.194219
• Log P: 4.686365
• 摩尔折射率: 122.1505 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: -5.43
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7