ethyl 4-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 733256
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(N2CC(N3CCN(C(=O)OCC)CC3)CCC2)nc(ncc1CCC)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)c1nc(C)ncc1CCC
• InChI: InChI=1S/C20H33N5O2/c1-4-7-17-14-21-16(3)22-19(17)25-9-6-8-18(15-25)23-10-12-24(13-11-23)20(26)27-5-2/h14,18H,4-13,15H2,1-3H3
• InChIKey: ZGYHZINOVAPITB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(2-methyl-5-propyl-4-pyrimidinyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.444891
• LogD (pH = 7.4): 3.1258733
• Log P: 3.2579463
• 摩尔折射率: 108.2558 cm^3
• 极化性: 40.963017 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.98
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6