N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 509927
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c2n(cc1CNC(=O)c1cc(CC3CCNCC3)ccc1)cccc2
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H24N4O/c26-21(23-14-19-15-25-11-2-1-6-20(25)24-19)18-5-3-4-17(13-18)12-16-7-9-22-10-8-16/h1-6,11,13,15-16,22H,7-10,12,14H2,(H,23,26)
• InChIKey: MDOGIHTYQBMHEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.861773
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5778451
• LogD (pH = 7.4): -0.5993067
• Log P: 2.1894443
• 摩尔折射率: 104.0239 cm^3
• 极化性: 39.323303 Å^3
• 极化表面积: 58.43 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: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.12
• 极化表面积: 58.43 Å^2
• 可自由旋转的化学键: 5