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

• ChemBase编号: 455013
• 分子式: C26H33FN4O
• 平均质量: 436.5648232
• 单一同位素质量: 436.26383992
• SMILES: n1(ncc(c1)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cnn(c1)c1ccc(cc1)F)CC1CCN(CC1)C
• InChI: InChI=1S/C26H33FN4O/c1-29-14-11-22(12-15-29)18-30(16-13-21-3-9-26(32-2)10-4-21)19-23-17-28-31(20-23)25-7-5-24(27)6-8-25/h3-10,17,20,22H,11-16,18-19H2,1-2H3
• InChIKey: YVLLJIUAUVGOOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: {[1-(4-fluorophenyl)pyrazol-4-yl]methyl}[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-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): -2.2000656
• LogD (pH = 7.4): 0.52647805
• Log P: 4.486033
• 摩尔折射率: 129.2787 cm^3
• 极化性: 49.834766 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: -3.6
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8