{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 490289
• 分子式: C26H33FN4O
• 平均质量: 436.5648232
• 单一同位素质量: 436.26383992
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1c[nH]nc1c1cccc(c1)F)CC1CCN(CC1)C
• InChI: InChI=1S/C26H33FN4O/c1-30-13-10-21(11-14-30)18-31(15-12-20-6-8-25(32-2)9-7-20)19-23-17-28-29-26(23)22-4-3-5-24(27)16-22/h3-9,16-17,21H,10-15,18-19H2,1-2H3,(H,28,29)
• InChIKey: XDLLDYINYQQACS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: N-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.416958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0314248
• LogD (pH = 7.4): 0.13559179
• Log P: 4.737474
• 摩尔折射率: 129.3686 cm^3
• 极化性: 50.527805 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -3.83
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8