N-(2-hydroxyethyl)-N-methyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 399366
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N(CCO)C)CCC1
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O2/c1-25(13-14-27)22(28)17-9-6-12-26(15-17)21-18-10-5-11-19(18)23-20(24-21)16-7-3-2-4-8-16/h2-4,7-8,17,27H,5-6,9-15H2,1H3
• InChIKey: HJYRESQIYDWQGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-methyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-methyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-N-methyl-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.574835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9047143
• LogD (pH = 7.4): 3.289167
• Log P: 3.297169
• 摩尔折射率: 121.4687 cm^3
• 极化性: 42.258812 Å^3
• 极化表面积: 69.56 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: 3.56
• LOG S: -4.61
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5