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

• ChemBase编号: 569083
• 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)NCCOC)CCC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-28-14-12-23-22(27)17-9-6-13-26(15-17)21-18-10-5-11-19(18)24-20(25-21)16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,23,27)
• InChIKey: NBTOPOWWIFMTEZ-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-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.468245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2425327
• LogD (pH = 7.4): 3.6264658
• Log P: 3.6344612
• 摩尔折射率: 121.3232 cm^3
• 极化性: 42.331665 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: 3.67
• LOG S: -5.44
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5