ethyl 1-(2-amino-6-methylpyrimidine-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase编号: 664031
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C23H30N4O3/c1-3-30-21(29)23(12-7-11-18-9-5-4-6-10-18)13-8-14-27(16-23)20(28)19-15-17(2)25-22(24)26-19/h4-6,9-10,15H,3,7-8,11-14,16H2,1-2H3,(H2,24,25,26)
• InChIKey: NIZJNONJUFIWCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-amino-6-methylpyrimidine-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-amino-6-methylpyrimidine-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(2-amino-6-methyl-4-pyrimidinyl)carbonyl]-3-(3-phenylpropyl)-3-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.8
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.4690442
• LogD (pH = 7.4): 3.47004
• Log P: 3.4700527
• 摩尔折射率: 116.6046 cm^3
• 极化性: 44.10399 Å^3
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 16.17758
• 质子受体: 5