{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 859459
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1nccn1c1ccc(cc1)OC)C
• InChI: InChI=1S/C27H36N4O2/c1-29(21-27-28-15-18-31(27)24-8-12-26(33-3)13-9-24)19-23-5-4-16-30(20-23)17-14-22-6-10-25(32-2)11-7-22/h6-13,15,18,23H,4-5,14,16-17,19-21H2,1-3H3
• InChIKey: MSXOGDVODIPYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)({[1-(4-methoxyphenyl)imidazol-2-yl]methyl})methylamine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl){[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3274071
• LogD (pH = 7.4): 1.646746
• Log P: 3.9777288
• 摩尔折射率: 144.3404 cm^3
• 极化性: 52.735725 Å^3
• 极化表面积: 42.76 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: 0
• Log P: 4.45
• LOG S: -3.22
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8