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

• ChemBase编号: 391700
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)nc(nc(c1)C)N
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C23H30N4O3/c1-3-30-21(29)23(11-7-10-18-8-5-4-6-9-18)12-14-27(15-13-23)20(28)19-16-17(2)25-22(24)26-19/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H2,24,25,26)
• InChIKey: JTNWASFVAIZFOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.17774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3131323
• LogD (pH = 7.4): 3.3141327
• Log P: 3.3141453
• 摩尔折射率: 116.7586 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -6.05
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 6