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

• ChemBase ID: 371771
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.403311
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0125453
• LogD (pH = 7.4): 3.4003158
• Log P: 3.408431
• Molar Refractivity: 125.9868 cm^3
• Polarizability: 44.249702 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.07
• LOG S: -5.98
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6