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

• ChemBase编号: 762217
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2CCCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCCC1)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H30N4O2/c29-24(28-12-5-16-30-17-15-28)19-10-13-27(14-11-19)23-20-8-4-9-21(20)25-22(26-23)18-6-2-1-3-7-18/h1-3,6-7,19H,4-5,8-17H2
• InChIKey: DFZNOBSENQHJBH-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)-1,4-oxazepane
• IUPAC传统名: 4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)-1,4-oxazepane
• 别名: 4-[4-(1,4-oxazepan-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): 3.2276783
• LogD (pH = 7.4): 3.615522
• Log P: 3.6236382
• 摩尔折射率: 129.2703 cm^3
• 极化性: 45.286526 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: 3.07
• LOG S: -4.79
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3