1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 534124
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(n(ccn1)C)C1CCN(Cc2oc(cc2)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)CN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H25N3O2/c1-23-14-11-22-21(23)17-9-12-24(13-10-17)15-19-7-8-20(26-19)16-3-5-18(25-2)6-4-16/h3-8,11,14,17H,9-10,12-13,15H2,1-2H3
• InChIKey: HZMCFMKJAPJICB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-{[5-(4-methoxyphenyl)-2-furyl]methyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.82035315
• LogD (pH = 7.4): 1.4501913
• Log P: 2.8824174
• 摩尔折射率: 102.5569 cm^3
• 极化性: 40.611618 Å^3
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.13
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 5