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

• ChemBase编号: 401839
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H30N4O/c29-24(28-14-5-2-6-15-28)19-12-16-27(17-13-19)23-20-10-7-11-21(20)25-22(26-23)18-8-3-1-4-9-18/h1,3-4,8-9,19H,2,5-7,10-17H2
• InChIKey: MEKPIPPBWXMCSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(piperidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(piperidine-1-carbonyl)piperidine
• 别名: 2-phenyl-4-[4-(piperidin-1-ylcarbonyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.242488
• LogD (pH = 7.4): 4.63037
• Log P: 4.638487
• 摩尔折射率: 127.4724 cm^3
• 极化性: 44.601997 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.45
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3