ethyl 1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase编号: 838364
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(C(=O)OCC)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H29N3O5/c1-4-32-22(30)24(13-8-12-18-10-6-5-7-11-18)14-9-15-27(17-24)21(29)19-16-20(28)26(3)23(31)25(19)2/h5-8,10-12,16H,4,9,13-15,17H2,1-3H3/b12-8+
• InChIKey: OLTILMWYKKTIIR-XYOKQWHBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-3-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3361194
• LogD (pH = 7.4): 2.33612
• Log P: 2.33612
• 摩尔折射率: 121.9448 cm^3
• 极化性: 46.02888 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.19
• 极化表面积: 90.61 Å^2
• 可自由旋转的化学键: 5