{3-[2-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]propyl}dimethylamine

• ChemBase编号: 859820
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1nc2n(c1)cccc2)C
• InChI: InChI=1S/C21H28N6O/c1-24(2)10-5-12-25-15-9-22-20(25)17-7-13-26(14-8-17)21(28)18-16-27-11-4-3-6-19(27)23-18/h3-4,6,9,11,15-17H,5,7-8,10,12-14H2,1-2H3
• InChIKey: PXZCYFUYTJFROA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[2-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]propyl}dimethylamine
• IUPAC传统名: {3-[2-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)imidazol-1-yl]propyl}dimethylamine
• 别名: (3-{2-[1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0814998
• LogD (pH = 7.4): -1.2516767
• Log P: 1.0199693
• 摩尔折射率: 111.4091 cm^3
• 极化性: 41.667942 Å^3
• 极化表面积: 58.67 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: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.39
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 6