ethyl 1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidine-2-carboxylate

• ChemBase编号: 669368
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(N2C(C(=O)OCC)CCCC2)nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: CCOC(=O)C1CCCCN1c1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C18H28N4O2/c1-3-24-18(23)16-6-4-5-11-22(16)17-12-15(20-13(2)21-17)14-7-9-19-10-8-14/h12,14,16,19H,3-11H2,1-2H3
• InChIKey: PRTULUXOZBKTBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]piperidine-2-carboxylate
• 别名: ethyl 1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8037422
• LogD (pH = 7.4): 0.04651223
• Log P: 2.5303314
• 摩尔折射率: 94.6015 cm^3
• 极化性: 36.133865 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.9
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5