4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carbonyl)piperazin-2-one

• ChemBase编号: 681171
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N2CC(=O)NCC2)CCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H27N5O2/c29-20-15-28(13-11-24-20)23(30)17-8-5-12-27(14-17)22-18-9-4-10-19(18)25-21(26-22)16-6-2-1-3-7-16/h1-3,6-7,17H,4-5,8-15H2,(H,24,29)
• InChIKey: AQLCPTGFWSXREL-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-3-carbonyl)piperazin-2-one
• IUPAC传统名: 4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carbonyl)piperazin-2-one
• 别名: 4-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]carbonyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.845762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3905957
• LogD (pH = 7.4): 2.7754347
• Log P: 2.7834418
• 摩尔折射率: 126.0109 cm^3
• 极化性: 43.96371 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 0.89
• LOG S: -2.92
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3