2-(2H-1,3-benzodioxol-5-yl)-1-(4-{2-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 540730
• 分子式: C27H25FN4O3
• 平均质量: 472.5108032
• 单一同位素质量: 472.1910689
• SMILES: n1(c(nc2c1nccc2)Cc1ccc(F)cc1)C1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)Cc1nc2c(n1C1CCN(CC1)C(=O)Cc1ccc3c(c1)OCO3)nccc2
• InChI: InChI=1S/C27H25FN4O3/c28-20-6-3-18(4-7-20)15-25-30-22-2-1-11-29-27(22)32(25)21-9-12-31(13-10-21)26(33)16-19-5-8-23-24(14-19)35-17-34-23/h1-8,11,14,21H,9-10,12-13,15-17H2
• InChIKey: LMNUJRWTDRNVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-(4-{2-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-(4-{2-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)ethanone
• 别名: 3-[1-(1,3-benzodioxol-5-ylacetyl)-4-piperidinyl]-2-(4-fluorobenzyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4438128
• LogD (pH = 7.4): 3.444343
• Log P: 3.44435
• 摩尔折射率: 127.251 cm^3
• 极化性: 49.533176 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -5.3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5