1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 693465
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(c(C2CN(Cc3c(ccc(c3)OC)F)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C)F
• InChI: InChI=1S/C23H26FN3O/c1-16-5-3-6-17(11-16)21-13-25-26-23(21)18-7-4-10-27(14-18)15-19-12-20(28-2)8-9-22(19)24/h3,5-6,8-9,11-13,18H,4,7,10,14-15H2,1-2H3,(H,25,26)
• InChIKey: NWZSXSZTXQKWJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.399035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6960273
• LogD (pH = 7.4): 3.4567535
• Log P: 4.519297
• 摩尔折射率: 111.7864 cm^3
• 极化性: 43.38595 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.88
• LOG S: -5.62
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4