ethyl 4-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 847217
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(N2CC(N3CCN(C(=O)OCC)CC3)CCC2)c2c(ncn1)CCC2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C19H29N5O2/c1-2-26-19(25)23-11-9-22(10-12-23)15-5-4-8-24(13-15)18-16-6-3-7-17(16)20-14-21-18/h14-15H,2-13H2,1H3
• InChIKey: LKOFBQBBXAKCPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-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): 0.60893077
• LogD (pH = 7.4): 2.0512323
• Log P: 2.1681604
• 摩尔折射率: 101.8456 cm^3
• 极化性: 38.400562 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.28
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4