N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 747313
• 分子式: C20H20F2N4O
• 平均质量: 370.3958064
• 单一同位素质量: 370.16051772
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NC1CCN(Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NC1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H20F2N4O/c21-17-3-1-14(11-18(17)22)12-25-8-5-16(6-9-25)24-20(27)15-2-4-19-23-7-10-26(19)13-15/h1-4,7,10-11,13,16H,5-6,8-9,12H2,(H,24,27)
• InChIKey: IENHIEXOTZVMQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[1-(3,4-difluorobenzyl)piperidin-4-yl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.376443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41310298
• LogD (pH = 7.4): 1.6429937
• Log P: 1.8705488
• 摩尔折射率: 100.408 cm^3
• 极化性: 36.919266 Å^3
• 极化表面积: 49.64 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: 1
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4