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

• ChemBase编号: 517251
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCc2cnccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C25H27N5O/c31-25(27-16-18-7-5-13-26-15-18)20-10-6-14-30(17-20)24-21-11-4-12-22(21)28-23(29-24)19-8-2-1-3-9-19/h1-3,5,7-9,13,15,20H,4,6,10-12,14,16-17H2,(H,27,31)
• InChIKey: YEPDWSWMWKEIMT-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-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(3-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.180839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7801924
• LogD (pH = 7.4): 4.23658
• Log P: 4.2456007
• 摩尔折射率: 132.7354 cm^3
• 极化性: 46.65648 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -6.2
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5