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

• ChemBase编号: 847088
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCCOCC)CCC1
• Canonical SMILES: CCOCCCNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H32N4O2/c1-2-30-16-8-14-25-24(29)19-11-7-15-28(17-19)23-20-12-6-13-21(20)26-22(27-23)18-9-4-3-5-10-18/h3-5,9-10,19H,2,6-8,11-17H2,1H3,(H,25,29)
• InChIKey: GSOAYWHNZWPMMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.636854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6653297
• LogD (pH = 7.4): 4.049305
• Log P: 4.0573006
• 摩尔折射率: 130.9372 cm^3
• 极化性: 46.0165 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -6.51
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6