4-(4-methoxyphenoxymethyl)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase编号: 450767
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c(nc[nH]1)C)CN1CCC(COc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H25N3O2/c1-14-18(20-13-19-14)11-21-9-7-15(8-10-21)12-23-17-5-3-16(22-2)4-6-17/h3-6,13,15H,7-12H2,1-2H3,(H,19,20)
• InChIKey: QAKUIBJGEVDKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenoxymethyl)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-(4-methoxyphenoxymethyl)-1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidine
• 别名: 4-[(4-methoxyphenoxy)methyl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.055682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0003154
• LogD (pH = 7.4): 0.8542939
• Log P: 1.8026845
• 摩尔折射率: 91.2899 cm^3
• 极化性: 35.38129 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: 2.36
• LOG S: -2.51
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6