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

• ChemBase编号: 371771
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H28N4O3/c1-30-20(28)10-13-24-23(29)17-11-14-27(15-12-17)22-18-8-5-9-19(18)25-21(26-22)16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3,(H,24,29)
• InChIKey: RDONQYSTAQFFHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)formamido]propanoate
• IUPAC传统名: methyl 3-[(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)formamido]propanoate
• 别名: methyl N-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinyl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 15.403311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0125453
• LogD (pH = 7.4): 3.4003158
• Log P: 3.408431
• 摩尔折射率: 125.9868 cm^3
• 极化性: 44.249702 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -5.98
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6