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

• ChemBase编号: 717330
• 分子式: C28H30N4O
• 平均质量: 438.564
• 单一同位素质量: 438.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC2(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C28H30N4O/c33-27(31-28(16-17-28)22-10-5-2-6-11-22)21-14-18-32(19-15-21)26-23-12-7-13-24(23)29-25(30-26)20-8-3-1-4-9-20/h1-6,8-11,21H,7,12-19H2,(H,31,33)
• InChIKey: BHBMMXFWIPMUFM-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-(1-phenylcyclopropyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(1-phenylcyclopropyl)piperidine-4-carboxamide
• 别名: N-(1-phenylcyclopropyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.799966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.179136
• LogD (pH = 7.4): 5.566262
• Log P: 5.574369
• 摩尔折射率: 142.1471 cm^3
• 极化性: 50.525764 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.87
• LOG S: -7.5
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5