ethyl 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 331279
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C25H30N4O3/c1-3-32-23(31)25(12-7-11-20-9-5-4-6-10-20)13-17-28(18-14-25)22(30)21-19(2)27-24-26-15-8-16-29(21)24/h4-6,8-10,15-16H,3,7,11-14,17-18H2,1-2H3
• InChIKey: WQKLJHRTWMYSNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7559197
• LogD (pH = 7.4): 2.7559946
• Log P: 2.7559955
• 摩尔折射率: 124.429 cm^3
• 极化性: 46.8307 Å^3
• 极化表面积: 76.8 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: 2.75
• LOG S: -5.9
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6