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

• ChemBase编号: 570289
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCCO)CCC1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c27-14-6-12-23-22(28)17-9-5-13-26(15-17)21-18-10-4-11-19(18)24-20(25-21)16-7-2-1-3-8-16/h1-3,7-8,17,27H,4-6,9-15H2,(H,23,28)
• InChIKey: NQSNNJCHPXIAEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.402036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7421753
• LogD (pH = 7.4): 3.1266356
• Log P: 3.1346374
• 摩尔折射率: 121.4374 cm^3
• 极化性: 42.258812 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -5.33
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6