ethyl 1-[4-(pyridin-3-yl)pyrimidin-2-yl]piperidine-3-carboxylate

• ChemBase编号: 636945
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(nc(c2cnccc2)ccn1)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C17H20N4O2/c1-2-23-16(22)14-6-4-10-21(12-14)17-19-9-7-15(20-17)13-5-3-8-18-11-13/h3,5,7-9,11,14H,2,4,6,10,12H2,1H3
• InChIKey: BZGOXDYSDHWXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[4-(pyridin-3-yl)pyrimidin-2-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[4-(pyridin-3-yl)pyrimidin-2-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[4-(3-pyridinyl)-2-pyrimidinyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3589833
• LogD (pH = 7.4): 2.3833687
• Log P: 2.3836887
• 摩尔折射率: 87.4498 cm^3
• 极化性: 34.49859 Å^3
• 极化表面积: 68.21 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: 0
• Log P: 2.71
• LOG S: -3.93
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5