N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 422477
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: c1(nc2n(c1)cccc2)C(=O)NCCCOc1cc(CN2CCN(c3c(c(ccc3)C)C)CC2)ccc1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C30H35N5O2/c1-23-8-5-11-28(24(23)2)34-17-15-33(16-18-34)21-25-9-6-10-26(20-25)37-19-7-13-31-30(36)27-22-35-14-4-3-12-29(35)32-27/h3-6,8-12,14,20,22H,7,13,15-19,21H2,1-2H3,(H,31,36)
• InChIKey: NHYRUGPHNWQCCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.679303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4119236
• LogD (pH = 7.4): 4.1310387
• Log P: 4.6302047
• 摩尔折射率: 150.1308 cm^3
• 极化性: 56.195133 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.49
• LOG S: -7.25
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 9