methyl 1-({8-methyl-2-[methyl(2-phenylethyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 509312
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCC(C(=O)OC)CC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C26H32N4O3/c1-19-8-7-14-30-22(18-29-16-12-21(13-17-29)26(32)33-3)23(27-24(19)30)25(31)28(2)15-11-20-9-5-4-6-10-20/h4-10,14,21H,11-13,15-18H2,1-3H3
• InChIKey: IFXOUFHOVIKBPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({8-methyl-2-[methyl(2-phenylethyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({8-methyl-2-[methyl(2-phenylethyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-[(8-methyl-2-{[methyl(2-phenylethyl)amino]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4299034
• LogD (pH = 7.4): 2.8688872
• Log P: 3.0503504
• 摩尔折射率: 130.4162 cm^3
• 极化性: 49.301723 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.79
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7