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

• ChemBase编号: 479533
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC(C(=O)OCC)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCC(CC1)C(=O)OCC)cccc2)C
• InChI: InChI=1S/C22H32N4O3/c1-4-6-12-24(3)21(27)20-18(26-13-8-7-9-19(26)23-20)16-25-14-10-17(11-15-25)22(28)29-5-2/h7-9,13,17H,4-6,10-12,14-16H2,1-3H3
• InChIKey: NZMJALVEGIONCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({2-[butyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-({2-[butyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2-{[butyl(methyl)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): 0.5759527
• LogD (pH = 7.4): 2.0200574
• Log P: 2.2045016
• 摩尔折射率: 114.6296 cm^3
• 极化性: 43.475277 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.17
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5