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

• ChemBase编号: 685174
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C19H24N4O2S/c1-26(24,25)22-15-10-12-23(13-11-15)19-16-8-5-9-17(16)20-18(21-19)14-6-3-2-4-7-14/h2-4,6-7,15,22H,5,8-13H2,1H3
• InChIKey: MTIFMGGMFMBOCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.525002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4494665
• LogD (pH = 7.4): 2.83817
• Log P: 2.8463204
• 摩尔折射率: 113.7595 cm^3
• 极化性: 40.21773 Å^3
• 极化表面积: 75.19 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: 2.3
• LOG S: -3.88
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3