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

• ChemBase编号: 506762
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C23H25FN4O/c24-21-5-1-3-18(15-21)6-7-22(29)27-13-2-4-20(17-27)23-26-12-14-28(23)16-19-8-10-25-11-9-19/h1,3,5,8-12,14-15,20H,2,4,6-7,13,16-17H2
• InChIKey: ZOQGEQJUFFNNGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-fluorophenyl)-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 4-[(2-{1-[3-(3-fluorophenyl)propanoyl]-3-piperidinyl}-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): 2.083696
• LogD (pH = 7.4): 2.9676743
• Log P: 2.9993553
• 摩尔折射率: 110.1887 cm^3
• 极化性: 42.054897 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