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

• ChemBase编号: 704346
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)oc(cc1)Cn1cncc1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C21H22FN3O2/c22-18-3-1-16(2-4-18)13-17-7-10-25(11-8-17)21(26)20-6-5-19(27-20)14-24-12-9-23-15-24/h1-6,9,12,15,17H,7-8,10-11,13-14H2
• InChIKey: XXXXWAXLASFPME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidine
• 别名: 4-(4-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: 37.724003 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