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

• ChemBase编号: 817323
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2CCC(CC2)N)CC1
• Canonical SMILES: NC1CCN(CC1)C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H31N5O/c25-19-11-15-29(16-12-19)24(30)18-9-13-28(14-10-18)23-20-7-4-8-21(20)26-22(27-23)17-5-2-1-3-6-17/h1-3,5-6,18-19H,4,7-16,25H2
• InChIKey: LFYVJJKBIWVXTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50769156
• LogD (pH = 7.4): 0.5804537
• Log P: 3.0774808
• 摩尔折射率: 130.7122 cm^3
• 极化性: 46.127205 Å^3
• 极化表面积: 75.35 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: 2.59
• LOG S: -4.37
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3