3-(4-fluorophenyl)-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 464467
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C23H25FN4O/c24-21-8-5-18(6-9-21)7-10-22(29)27-13-2-4-20(17-27)23-26-12-14-28(23)16-19-3-1-11-25-15-19/h1,3,5-6,8-9,11-12,14-15,20H,2,4,7,10,13,16-17H2
• InChIKey: RQNFJHLWUBMTGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-fluorophenyl)-1-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 3-[(2-{1-[3-(4-fluorophenyl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1845334
• LogD (pH = 7.4): 2.970125
• Log P: 2.9993553
• 摩尔折射率: 110.1887 cm^3
• 极化性: 42.05652 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.88
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6