ethyl 4-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 599359
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(nc(nc(c1)C)CCC)N1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)c1cc(C)nc(n1)CCC
• InChI: InChI=1S/C20H33N5O2/c1-4-7-18-21-16(3)14-19(22-18)25-9-6-8-17(15-25)23-10-12-24(13-11-23)20(26)27-5-2/h14,17H,4-13,15H2,1-3H3
• InChIKey: DGYOYYLJLGINQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(6-methyl-2-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): 0.7712448
• LogD (pH = 7.4): 2.977783
• Log P: 3.187598
• 摩尔折射率: 107.832 cm^3
• 极化性: 40.961792 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