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

• ChemBase编号: 409726
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(CC1CN(CCC1)C)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(CC1CCCN(C1)C)C)c1ccccc1
• InChI: InChI=1S/C25H32N4O/c1-27-14-8-9-20(16-27)17-28(2)18-22-19-29(23-11-5-4-6-12-23)26-25(22)21-10-7-13-24(15-21)30-3/h4-7,10-13,15,19-20H,8-9,14,16-18H2,1-3H3
• InChIKey: BCGRJZJAJGFDOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)[(1-methylpiperidin-3-yl)methyl]amine
• IUPAC传统名: {[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)[(1-methylpiperidin-3-yl)methyl]amine
• 别名: 1-[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-3-piperidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.98878235
• LogD (pH = 7.4): 1.6761122
• Log P: 4.404829
• 摩尔折射率: 124.3601 cm^3
• 极化性: 49.88727 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.32
• LOG S: -3.44
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6