N-(4-{4-[(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)amino]piperidin-1-yl}phenyl)-2,4-dimethylbenzamide

• ChemBase编号: 371170
• 分子式: C29H33N5O
• 平均质量: 467.60522
• 单一同位素质量: 467.2685107
• SMILES: n12c(nc(c1)CCNC1CCN(c3ccc(NC(=O)c4c(cc(cc4)C)C)cc3)CC1)cccc2
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C29H33N5O/c1-21-6-11-27(22(2)19-21)29(35)32-24-7-9-26(10-8-24)33-17-13-23(14-18-33)30-15-12-25-20-34-16-4-3-5-28(34)31-25/h3-11,16,19-20,23,30H,12-15,17-18H2,1-2H3,(H,32,35)
• InChIKey: HTGHZFJCLHRFED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)amino]piperidin-1-yl}phenyl)-2,4-dimethylbenzamide
• IUPAC传统名: N-(4-{4-[(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)amino]piperidin-1-yl}phenyl)-2,4-dimethylbenzamide
• 别名: N-(4-{4-[(2-imidazo[1,2-a]pyridin-2-ylethyl)amino]-1-piperidinyl}phenyl)-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.94351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9686432
• LogD (pH = 7.4): 2.2080188
• Log P: 4.6730366
• 摩尔折射率: 144.9271 cm^3
• 极化性: 53.78915 Å^3
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.76
• LOG S: -7.33
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 7