ethyl 1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 492346
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C1(CN(C(=O)c2nc(nc(c2)C)C)CCC1)(C(=O)OCC)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(C)nc(n1)C)CCc1ccccc1
• InChI: InChI=1S/C23H29N3O3/c1-4-29-22(28)23(13-11-19-9-6-5-7-10-19)12-8-14-26(16-23)21(27)20-15-17(2)24-18(3)25-20/h5-7,9-10,15H,4,8,11-14,16H2,1-3H3
• InChIKey: HXRDTDBFPXQJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.6184547
• LogD (pH = 7.4): 3.6185577
• Log P: 3.618559
• 摩尔折射率: 111.9816 cm^3
• 极化性: 42.95683 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 3.58
• LOG S: -4.01
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5