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

• ChemBase编号: 478566
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(ccc(c2)OC)F)CC1)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)C)F
• InChI: InChI=1S/C23H26FN3O/c1-16-4-3-5-18(12-16)21-14-25-26-23(21)17-8-10-27(11-9-17)15-19-13-20(28-2)6-7-22(19)24/h3-7,12-14,17H,8-11,15H2,1-2H3,(H,25,26)
• InChIKey: OIZXDGOWNKGQCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.456896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9914529
• LogD (pH = 7.4): 3.7577832
• Log P: 4.477741
• 摩尔折射率: 111.8852 cm^3
• 极化性: 43.386154 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: 4.73
• LOG S: -5.68
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4