N-{4-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]phenyl}cyclobutanecarboxamide

• ChemBase ID: 392090
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: N1(C(=O)c2ccc(NC(=O)C3CCC3)cc2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(cc1)C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C21H24N4O3/c26-19-11-18(22-13-23-19)16-5-2-10-25(12-16)21(28)15-6-8-17(9-7-15)24-20(27)14-3-1-4-14/h6-9,11,13-14,16H,1-5,10,12H2,(H,24,27)(H,22,23,26)
• InChIKey: SYDBXDZDLIHRDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]phenyl}cyclobutanecarboxamide
• IUPAC Traditional name: N-{4-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]phenyl}cyclobutanecarboxamide
• Synonyms: N-(4-{[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}phenyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7135105
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6576724
• LogD (pH = 7.4): 2.6576543
• Log P: 2.6576753
• Molar Refractivity: 106.9854 cm^3
• Polarizability: 39.74632 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.93
• LOG S: -3.62
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4