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

• ChemBase编号: 836715
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N(CC=C)CC=C)CC1
• Canonical SMILES: C=CCN(C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)CC=C
• InChI: InChI=1S/C25H30N4O/c1-3-15-29(16-4-2)25(30)20-13-17-28(18-14-20)24-21-11-8-12-22(21)26-23(27-24)19-9-6-5-7-10-19/h3-7,9-10,20H,1-2,8,11-18H2
• InChIKey: FJSRWUNPQIPYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N,N-bis(prop-2-en-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N,N-bis(prop-2-en-1-yl)piperidine-4-carboxamide
• 别名: N,N-diallyl-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): 4.908537
• LogD (pH = 7.4): 5.2967486
• Log P: 5.3048697
• 摩尔折射率: 133.6558 cm^3
• 极化性: 46.704845 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.79
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7