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

• ChemBase编号: 543178
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCC2CCOCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCC1CCOCC1
• InChI: InChI=1S/C25H32N4O2/c30-25(26-17-18-11-15-31-16-12-18)20-9-13-29(14-10-20)24-21-7-4-8-22(21)27-23(28-24)19-5-2-1-3-6-19/h1-3,5-6,18,20H,4,7-17H2,(H,26,30)
• InChIKey: WBSHPGBMIKSABR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-ylmethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(oxan-4-ylmethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.57699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.554349
• LogD (pH = 7.4): 3.941988
• Log P: 3.9501016
• 摩尔折射率: 133.7272 cm^3
• 极化性: 47.128853 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.92
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5