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

• ChemBase编号: 709685
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N(CCO)CC)CCC1
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)CC
• InChI: InChI=1S/C23H30N4O2/c1-2-26(14-15-28)23(29)18-10-7-13-27(16-18)22-19-11-6-12-20(19)24-21(25-22)17-8-4-3-5-9-17/h3-5,8-9,18,28H,2,6-7,10-16H2,1H3
• InChIKey: JXPWVAUUPAPZLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2545395
• LogD (pH = 7.4): 3.6389515
• Log P: 3.6469529
• 摩尔折射率: 126.2173 cm^3
• 极化性: 44.100903 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 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: -4.42
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6