methyl 1-(2,4-dimethylpyrimidine-5-carbonyl)piperidine-2-carboxylate

• ChemBase编号: 582133
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: C(=O)(N1C(C(=O)OC)CCCC1)c1c(nc(nc1)C)C
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C14H19N3O3/c1-9-11(8-15-10(2)16-9)13(18)17-7-5-4-6-12(17)14(19)20-3/h8,12H,4-7H2,1-3H3
• InChIKey: MWHOUKSGORVUSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2,4-dimethylpyrimidine-5-carbonyl)piperidine-2-carboxylate
• IUPAC传统名: methyl 1-(2,4-dimethylpyrimidine-5-carbonyl)piperidine-2-carboxylate
• 别名: methyl 1-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5841343
• LogD (pH = 7.4): 0.5843816
• Log P: 0.58438474
• 摩尔折射率: 73.551 cm^3
• 极化性: 27.891226 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.49
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 2