4-phenyl-2-[4-(piperidine-3-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase ID: 865774
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(nc(c2ccccc2)ccn1)N1CCN(C(=O)C2CNCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccc(n1)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C20H25N5O/c26-19(17-7-4-9-21-15-17)24-11-13-25(14-12-24)20-22-10-8-18(23-20)16-5-2-1-3-6-16/h1-3,5-6,8,10,17,21H,4,7,9,11-15H2
• InChIKey: JMTYONPGIGWURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-2-[4-(piperidine-3-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC Traditional name: 4-phenyl-2-[4-(piperidine-3-carbonyl)piperazin-1-yl]pyrimidine
• Synonyms: 4-phenyl-2-[4-(piperidin-3-ylcarbonyl)piperazin-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.98990893
• LogD (pH = 7.4): 0.03548689
• Log P: 2.2031403
• Molar Refractivity: 102.46 cm^3
• Polarizability: 40.3313 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -3.92
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3