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

• ChemBase编号: 324448
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-28-15-12-23-22(27)17-10-13-26(14-11-17)21-18-8-5-9-19(18)24-20(25-21)16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3,(H,23,27)
• InChIKey: AXZZTHDOHSTVBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.447605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0927186
• LogD (pH = 7.4): 3.4804072
• Log P: 3.4885216
• 摩尔折射率: 121.4772 cm^3
• 极化性: 42.33168 Å^3
• 极化表面积: 67.35 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: 2.79
• LOG S: -5.44
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5