3-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)pyridin-2-ol

• ChemBase ID: 734099
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: C(=O)(N1CC(c2n(ccn2)CCN(C)C)CCC1)c1c(nccc1)O
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cccnc1O)C
• InChI: InChI=1S/C18H25N5O2/c1-21(2)11-12-22-10-8-19-16(22)14-5-4-9-23(13-14)18(25)15-6-3-7-20-17(15)24/h3,6-8,10,14H,4-5,9,11-13H2,1-2H3,(H,20,24)
• InChIKey: DMRYIOFARAIIMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)pyridin-2-ol
• IUPAC Traditional name: 3-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)pyridin-2-ol
• Synonyms: 3-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0503845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8164142
• LogD (pH = 7.4): 0.13957638
• Log P: 1.3708471
• Molar Refractivity: 97.0208 cm^3
• Polarizability: 36.58467 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.02
• LOG S: -2.14
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5