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

• ChemBase编号: 846463
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H28N4O/c1-14(21-9-11-23-12-10-21)15-5-7-22(8-6-15)18-16-3-2-4-17(16)19-13-20-18/h13-15H,2-12H2,1H3
• InChIKey: NGSNAIUJORNJHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)ethyl]morpholine
• IUPAC传统名: 4-[1-(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)ethyl]morpholine
• 别名: 4-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.74663043
• LogD (pH = 7.4): 1.3248566
• Log P: 2.3193197
• 摩尔折射率: 93.6842 cm^3
• 极化性: 35.33196 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.03
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3