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

• ChemBase编号: 425548
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N2CCC(CC2)F)CCC1
• Canonical SMILES: FC1CCN(CC1)C(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H29FN4O/c25-19-11-14-28(15-12-19)24(30)18-8-5-13-29(16-18)23-20-9-4-10-21(20)26-22(27-23)17-6-2-1-3-7-17/h1-3,6-7,18-19H,4-5,8-16H2
• InChIKey: HFAVMZIUQOQLNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluoropiperidine-1-carbonyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-(4-fluoropiperidine-1-carbonyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine
• 别名: 4-{3-[(4-fluoropiperidin-1-yl)carbonyl]piperidin-1-yl}-2-phenyl-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): 3.814675
• LogD (pH = 7.4): 4.199189
• Log P: 4.207192
• 摩尔折射率: 127.2086 cm^3
• 极化性: 44.27561 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: 3.61
• LOG S: -5.26
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3