1-[(3-fluorophenyl)methyl]-4-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperazine

• ChemBase编号: 677528
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)oc(cc1)Cn1cncc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C20H21FN4O2/c21-17-3-1-2-16(12-17)13-23-8-10-25(11-9-23)20(26)19-5-4-18(27-19)14-24-7-6-22-15-24/h1-7,12,15H,8-11,13-14H2
• InChIKey: HQHQPWQNDVZITH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperazine
• 别名: 1-(3-fluorobenzyl)-4-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.70946634
• LogD (pH = 7.4): 1.7196827
• Log P: 1.7954597
• 摩尔折射率: 100.5414 cm^3
• 极化性: 37.490746 Å^3
• 极化表面积: 54.51 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: 1.15
• LOG S: -2.87
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5