4-({2-[1-(3-fluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 476526
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(F)ccc2)CC1)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H21FN4O/c22-19-3-1-2-18(14-19)21(27)25-11-6-17(7-12-25)20-24-10-13-26(20)15-16-4-8-23-9-5-16/h1-5,8-10,13-14,17H,6-7,11-12,15H2
• InChIKey: KPDKRLWDXIELOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(3-fluorobenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(3-fluorobenzoyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-({2-[1-(3-fluorobenzoyl)piperidin-4-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): 1.4890351
• LogD (pH = 7.4): 2.3854265
• Log P: 2.4187138
• 摩尔折射率: 101.6903 cm^3
• 极化性: 38.16372 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.51
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4