{[1-(2-methoxyethyl)piperidin-3-yl]methyl}({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 510835
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CNCC1CN(CCC1)CCOC
• Canonical SMILES: COCCN1CCCC(C1)CNCc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C26H34N4O2/c1-29-20-23(18-27-17-21-7-6-14-30(19-21)15-16-31-2)26(28-29)22-10-12-25(13-11-22)32-24-8-4-3-5-9-24/h3-5,8-13,20-21,27H,6-7,14-19H2,1-2H3
• InChIKey: LCRFBQZLFWFDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-3-yl]methyl}({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-3-yl]methyl}({[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl})amine
• 别名: 1-[1-(2-methoxyethyl)-3-piperidinyl]-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5008132
• LogD (pH = 7.4): 0.9297271
• Log P: 3.9748056
• 摩尔折射率: 140.4282 cm^3
• 极化性: 51.651077 Å^3
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.24
• LOG S: -3.96
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 9