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

• ChemBase编号: 847163
• 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(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN(CC1CCN(CC1)CCc1ccccc1OC)C
• InChI: InChI=1S/C27H36N4O2/c1-29(21-27-28-15-19-31(27)24-8-10-25(32-2)11-9-24)20-22-12-16-30(17-13-22)18-14-23-6-4-5-7-26(23)33-3/h4-11,15,19,22H,12-14,16-18,20-21H2,1-3H3
• InChIKey: LSYFYUOKDISUOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)({[1-(4-methoxyphenyl)imidazol-2-yl]methyl})methylamine
• 别名: ({1-[2-(2-methoxyphenyl)ethyl]-4-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): -1.4375696
• LogD (pH = 7.4): 1.7445588
• Log P: 3.9361722
• 摩尔折射率: 144.4392 cm^3
• 极化性: 52.737286 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: 4.28
• LOG S: -3.4
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8