{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 449609
• 分子式: C26H33FN4O
• 平均质量: 436.5648232
• 单一同位素质量: 436.26383992
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cc(F)ccc1n1cccn1)CC1CCN(CC1)C
• InChI: InChI=1S/C26H33FN4O/c1-29-15-10-22(11-16-29)19-30(17-12-21-4-7-25(32-2)8-5-21)20-23-18-24(27)6-9-26(23)31-14-3-13-28-31/h3-9,13-14,18,22H,10-12,15-17,19-20H2,1-2H3
• InChIKey: ZSZSQQNSVFAVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: {[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: N-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2700336
• LogD (pH = 7.4): 0.056427512
• Log P: 4.486033
• 摩尔折射率: 129.2787 cm^3
• 极化性: 49.8355 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 4.9
• LOG S: -2.57
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8