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

• ChemBase编号: 857765
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-21-20(25)15-10-12-24(13-11-15)19-16-8-5-9-17(16)22-18(23-19)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,21,25)
• InChIKey: WEAVVDJYRDAWDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.5994673
• Log P: 3.6075873
• 摩尔折射率: 110.4337 cm^3
• 极化性: 37.959553 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.651023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2113209

Provided by Chembridge

• Log P: 2.5
• LOG S: -5.13
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1