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

• ChemBase编号: 518386
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCC1CCN(CC1)CCOC)c1ccccc1
• Canonical SMILES: COCCN1CCC(CC1)CNCc1cn(nc1c1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C26H34N4O2/c1-31-16-15-29-13-11-21(12-14-29)18-27-19-23-20-30(24-8-4-3-5-9-24)28-26(23)22-7-6-10-25(17-22)32-2/h3-10,17,20-21,27H,11-16,18-19H2,1-2H3
• InChIKey: BIQSASIJYMXNQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5700064
• LogD (pH = 7.4): -0.32871518
• Log P: 3.933249
• 摩尔折射率: 130.2077 cm^3
• 极化性: 52.378445 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: 4.07
• LOG S: -4.54
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 8