4-(1-methyl-1H-imidazol-2-yl)-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidine

• ChemBase编号: 331855
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(n(ccn1)C)C1CCN(Cc2cc(c3oc(cc3)C)ccc2)CC1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)CN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H25N3O/c1-16-6-7-20(25-16)19-5-3-4-17(14-19)15-24-11-8-18(9-12-24)21-22-10-13-23(21)2/h3-7,10,13-14,18H,8-9,11-12,15H2,1-2H3
• InChIKey: LBXDHEHRQWSKTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidine
• IUPAC传统名: 1-{[3-(5-methylfuran-2-yl)phenyl]methyl}-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-[3-(5-methyl-2-furyl)benzyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.4324565
• LogD (pH = 7.4): 1.8199929
• Log P: 3.3196487
• 摩尔折射率: 101.3659 cm^3
• 极化性: 39.88571 Å^3
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.56
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 4