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

• ChemBase编号: 328778
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(C(=O)N2CCC(Cc3c(F)cccc3)CC2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H22FN3O2/c22-19-4-2-1-3-17(19)13-16-7-10-25(11-8-16)21(26)20-6-5-18(27-20)14-24-12-9-23-15-24/h1-6,9,12,15-16H,7-8,10-11,13-14H2
• InChIKey: IVFSMZTUBMAKPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.413449
• LogD (pH = 7.4): 2.8780339
• Log P: 2.939625
• 摩尔折射率: 101.2653 cm^3
• 极化性: 37.72571 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.18
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5