3-[2-(2-fluorophenyl)ethyl]-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidine

• ChemBase编号: 727491
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3)CCC2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C22H24FN3O2/c23-20-6-2-1-5-18(20)8-7-17-4-3-12-26(14-17)22(27)21-10-9-19(28-21)15-25-13-11-24-16-25/h1-2,5-6,9-11,13,16-17H,3-4,7-8,12,14-15H2
• InChIKey: FSMQFBAJCZKUIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.69
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.17

JChem

• 摩尔折射率: 105.7893 cm^3
• 极化性: 39.56092 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9359715
• LogD (pH = 7.4): 3.4005563
• Log P: 3.4621475