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

• ChemBase编号: 543983
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2CCCCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCCCC1)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C26H34N4O/c31-26(30-16-7-2-1-3-8-17-30)21-14-18-29(19-15-21)25-22-12-9-13-23(22)27-24(28-25)20-10-5-4-6-11-20/h4-6,10-11,21H,1-3,7-9,12-19H2
• InChIKey: ZABFDCFILOIVRK-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)azocane
• IUPAC传统名: 1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)azocane
• 别名: 4-[4-(1-azocanylcarbonyl)-1-piperidinyl]-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): 5.0833015
• LogD (pH = 7.4): 5.470853
• Log P: 5.4789653
• 摩尔折射率: 136.6744 cm^3
• 极化性: 48.290348 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.67
• LOG S: -5.94
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3