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

• ChemBase编号: 384765
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC2CCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NC1CCC1
• InChI: InChI=1S/C23H28N4O/c28-23(24-18-8-4-9-18)17-12-14-27(15-13-17)22-19-10-5-11-20(19)25-21(26-22)16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2,(H,24,28)
• InChIKey: PJVLDINNHFGQFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0676847
• LogD (pH = 7.4): 4.455495
• Log P: 4.4636106
• 摩尔折射率: 122.2459 cm^3
• 极化性: 42.758163 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -6.15
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4