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

• ChemBase编号: 419348
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)CC
• InChI: InChI=1S/C23H30N4O/c1-3-26(4-2)23(28)18-13-15-27(16-14-18)22-19-11-8-12-20(19)24-21(25-22)17-9-6-5-7-10-17/h5-7,9-10,18H,3-4,8,11-16H2,1-2H3
• InChIKey: IXBIUWDEPYKPHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.146488
• LogD (pH = 7.4): 4.5346227
• Log P: 4.5427423
• 摩尔折射率: 124.8276 cm^3
• 极化性: 43.491093 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.2
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3