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

• ChemBase编号: 334266
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCC)CCC1
• Canonical SMILES: CCNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-2-22-21(26)16-10-7-13-25(14-16)20-17-11-6-12-18(17)23-19(24-20)15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H,22,26)
• InChIKey: BDLIZUYICSWIEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.615547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7109575
• LogD (pH = 7.4): 4.0953107
• Log P: 4.103311
• 摩尔折射率: 115.0283 cm^3
• 极化性: 39.803112 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.69
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3