2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

• ChemBase ID: 399828
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: c1(n(ccn1)C(C)C)C1CN(c2ncccc2)CCC1
• Canonical SMILES: CC(n1ccnc1C1CCCN(C1)c1ccccn1)C
• InChI: InChI=1S/C16H22N4/c1-13(2)20-11-9-18-16(20)14-6-5-10-19(12-14)15-7-3-4-8-17-15/h3-4,7-9,11,13-14H,5-6,10,12H2,1-2H3
• InChIKey: ODUDVFHMMHFZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC Traditional name: 2-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]pyridine
• Synonyms: 2-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.9
• LOG S: -2.79
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2

JChem

• LogD (pH = 5.5): 1.0840997
• LogD (pH = 7.4): 2.7345598
• Log P: 2.885338
• Molar Refractivity: 81.745 cm^3
• Polarizability: 30.82359 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0