1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine

• ChemBase编号: 754233
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: n1(nc(c(c1)CN1CC(COC)CCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COCC1CCCN(C1)Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C
• InChI: InChI=1S/C25H30FN3O2/c1-18-7-4-5-9-23(18)29-16-21(15-28-12-6-8-19(14-28)17-30-2)25(27-29)20-10-11-24(31-3)22(26)13-20/h4-5,7,9-11,13,16,19H,6,8,12,14-15,17H2,1-3H3
• InChIKey: LNSPHAUVRSLWOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine
• IUPAC传统名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine
• 别名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7608914
• LogD (pH = 7.4): 3.3204007
• Log P: 4.9953322
• 摩尔折射率: 122.6421 cm^3
• 极化性: 48.51731 Å^3
• 极化表面积: 39.52 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: 5
• 质子供体: 0
• Log P: 4.66
• LOG S: -5.18
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5