3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-(oxan-4-yl)piperidine

• ChemBase ID: 370685
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H30N4O2/c24-19(22-10-3-15(4-11-22)18-20-7-8-21-18)16-2-1-9-23(14-16)17-5-12-25-13-6-17/h7-8,15-17H,1-6,9-14H2,(H,20,21)
• InChIKey: ITWVFJMNMBBJJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-(oxan-4-yl)piperidine
• IUPAC Traditional name: 3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-(oxan-4-yl)piperidine
• Synonyms: 3-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1-(tetrahydro-2H-pyran-4-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8965645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9215062
• LogD (pH = 7.4): -2.1988626
• Log P: 0.29508007
• Molar Refractivity: 97.4988 cm^3
• Polarizability: 37.8535 Å^3
• Polar Surface Area: 61.46 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: 2.12
• LOG S: -3.54
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3