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

• ChemBase编号: 651823
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCCC(=O)OC)CCC1
• Canonical SMILES: COC(=O)CCCNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H30N4O3/c1-31-21(29)13-6-14-25-24(30)18-10-7-15-28(16-18)23-19-11-5-12-20(19)26-22(27-23)17-8-3-2-4-9-17/h2-4,8-9,18H,5-7,10-16H2,1H3,(H,25,30)
• InChIKey: IJOHNGCUMQFWQQ-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-3-yl)formamido]butanoate
• IUPAC传统名: methyl 4-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)formamido]butanoate
• 别名: methyl 4-({[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinyl]carbonyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 15.492129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.436758
• LogD (pH = 7.4): 3.8206754
• Log P: 3.8286703
• 摩尔折射率: 130.5878 cm^3
• 极化性: 46.089798 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: 4.23
• LOG S: -6.62
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7