4-(4-methoxyphenoxymethyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine

• ChemBase编号: 493569
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(c[nH]c1C)CN1CCC(COc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCN(CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H25N3O2/c1-14-19-11-16(20-14)12-21-9-7-15(8-10-21)13-23-18-5-3-17(22-2)4-6-18/h3-6,11,15H,7-10,12-13H2,1-2H3,(H,19,20)
• InChIKey: GOLMMRKJQKITIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenoxymethyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine
• IUPAC传统名: 4-(4-methoxyphenoxymethyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine
• 别名: 4-[(4-methoxyphenoxy)methyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.442615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22309518
• LogD (pH = 7.4): 1.3766361
• Log P: 1.9558499
• 摩尔折射率: 90.7394 cm^3
• 极化性: 35.37976 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.94
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6