4-(1-ethyl-1H-imidazol-2-yl)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidine

• ChemBase编号: 523741
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)oc(cc1)Cn1cncc1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C19H23N5O2/c1-2-23-12-8-21-18(23)15-5-9-24(10-6-15)19(25)17-4-3-16(26-17)13-22-11-7-20-14-22/h3-4,7-8,11-12,14-15H,2,5-6,9-10,13H2,1H3
• InChIKey: CLCQJEFOGCSQCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidine
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.27273613
• LogD (pH = 7.4): 0.8435542
• Log P: 0.93594605
• 摩尔折射率: 98.4993 cm^3
• 极化性: 36.719406 Å^3
• 极化表面积: 69.09 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: 0.32
• LOG S: -3.36
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 5