methyl 4-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)formamido]butanoate

• ChemBase编号: 689375
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCCCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCCNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H30N4O3/c1-31-21(29)11-6-14-25-24(30)18-12-15-28(16-13-18)23-19-9-5-10-20(19)26-22(27-23)17-7-3-2-4-8-17/h2-4,7-8,18H,5-6,9-16H2,1H3,(H,25,30)
• InChIKey: AMDFAEHLRYXNIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)formamido]butanoate
• IUPAC传统名: methyl 4-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)formamido]butanoate
• 别名: methyl 4-({[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinyl]carbonyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 15.471574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.286944
• LogD (pH = 7.4): 3.6746166
• Log P: 3.6827307
• 摩尔折射率: 130.7418 cm^3
• 极化性: 46.089813 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -6.38
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7