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

• ChemBase编号: 844565
• 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(Cc2cc(c(cc2)F)OC)CC1)c1cc(ccc1)C
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C23H26FN3O/c1-16-4-3-5-19(12-16)20-14-25-26-23(20)18-8-10-27(11-9-18)15-17-6-7-21(24)22(13-17)28-2/h3-7,12-14,18H,8-11,15H2,1-2H3,(H,25,26)
• InChIKey: XKCKXZUPNAGUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-(4-fluoro-3-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): 1.8153536
• LogD (pH = 7.4): 3.5893788
• Log P: 4.477741
• 摩尔折射率: 111.8852 cm^3
• 极化性: 43.38685 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: 4.53
• LOG S: -5.75
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4