N-{2-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)formamido]ethyl}acetamide

• ChemBase编号: 603254
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCCNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H29N5O2/c1-16(29)24-12-13-25-23(30)18-9-6-14-28(15-18)22-19-10-5-11-20(19)26-21(27-22)17-7-3-2-4-8-17/h2-4,7-8,18H,5-6,9-15H2,1H3,(H,24,29)(H,25,30)
• InChIKey: RPBJWJHLXVCXBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4391727
• LogD (pH = 7.4): 2.8238795
• Log P: 2.8318846
• 摩尔折射率: 127.6733 cm^3
• 极化性: 44.6905 Å^3
• 极化表面积: 87.22 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: 3.02
• LOG S: -5.11
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6