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

• ChemBase编号: 366772
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2CC(=O)NCC2)CC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H27N5O2/c29-20-15-28(14-11-24-20)23(30)17-9-12-27(13-10-17)22-18-7-4-8-19(18)25-21(26-22)16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-15H2,(H,24,29)
• InChIKey: AXCURFHREVLXDW-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)piperazin-2-one
• IUPAC传统名: 4-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)piperazin-2-one
• 别名: 4-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.875699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2407882
• LogD (pH = 7.4): 2.6293762
• Log P: 2.6375022
• 摩尔折射率: 126.1649 cm^3
• 极化性: 43.963722 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: 2.68
• LOG S: -3.47
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3