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

• ChemBase编号: 454979
• 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)NC2c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NC1CCc2c1cccc2
• InChI: InChI=1S/C28H30N4O/c33-28(30-25-14-13-19-7-4-5-10-22(19)25)21-15-17-32(18-16-21)27-23-11-6-12-24(23)29-26(31-27)20-8-2-1-3-9-20/h1-5,7-10,21,25H,6,11-18H2,(H,30,33)
• InChIKey: AOSFJARPQUPBHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.299302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4501824
• LogD (pH = 7.4): 5.8381476
• Log P: 5.8462653
• 摩尔折射率: 142.6271 cm^3
• 极化性: 50.523426 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.94
• LOG S: -7.89
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4