2-{4-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase ID: 501008
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C17H25N5O3/c18-15(23)10-21-6-3-12(4-7-21)17(25)22-5-1-2-13(9-22)14-8-16(24)20-11-19-14/h8,11-13H,1-7,9-10H2,(H2,18,23)(H,19,20,24)
• InChIKey: YJKQSGBEZWRZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: 2-{4-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• Synonyms: 2-(4-{[3-(6-hydroxy-4-pyrimidinyl)-1-piperidinyl]carbonyl}-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721752
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.231656
• LogD (pH = 7.4): -0.7253225
• Log P: -0.500908
• Molar Refractivity: 93.0848 cm^3
• Polarizability: 35.62258 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.77
• LOG S: -1.53
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 4