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

• ChemBase编号: 717188
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(n(ccn1)C)CN1CCC(Oc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C17H23N3O2/c1-19-12-9-18-17(19)13-20-10-7-16(8-11-20)22-15-5-3-14(21-2)4-6-15/h3-6,9,12,16H,7-8,10-11,13H2,1-2H3
• InChIKey: JPBVYHFRTSJHIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26733273
• LogD (pH = 7.4): 1.4658189
• Log P: 1.587555
• 摩尔折射率: 86.2266 cm^3
• 极化性: 33.534805 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.33
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5