4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 697990
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H28N4O2/c28-23(27-13-15-29-16-14-27)18-9-11-26(12-10-18)22-19-7-4-8-20(19)24-21(25-22)17-5-2-1-3-6-17/h1-3,5-6,18H,4,7-16H2
• InChIKey: GQLHIBJXDJPIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)morpholine
• 别名: 4-[4-(morpholin-4-ylcarbonyl)piperidin-1-yl]-2-phenyl-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): 3.1547112
• LogD (pH = 7.4): 3.5424676
• Log P: 3.5505826
• 摩尔折射率: 124.4049 cm^3
• 极化性: 43.444557 Å^3
• 极化表面积: 58.56 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: 2.93
• LOG S: -4.56
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3