methyl 1-(2-methyl-6-propylpyrimidin-4-yl)piperidine-4-carboxylate

• ChemBase编号: 371324
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(C(=O)OC)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)C(=O)OC
• InChI: InChI=1S/C15H23N3O2/c1-4-5-13-10-14(17-11(2)16-13)18-8-6-12(7-9-18)15(19)20-3/h10,12H,4-9H2,1-3H3
• InChIKey: CLERONJIRAZYGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methyl-6-propylpyrimidin-4-yl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(2-methyl-6-propylpyrimidin-4-yl)piperidine-4-carboxylate
• 别名: methyl 1-(2-methyl-6-propylpyrimidin-4-yl)piperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5003339
• LogD (pH = 7.4): 2.6978774
• Log P: 2.7973242
• 摩尔折射率: 79.0592 cm^3
• 极化性: 29.82153 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.53
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5