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

• ChemBase ID: 698872
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: C(=O)(c1ncccc1O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ncccc1O)C
• InChI: InChI=1S/C18H25N5O2/c1-21(2)11-12-22-10-8-20-17(22)14-5-4-9-23(13-14)18(25)16-15(24)6-3-7-19-16/h3,6-8,10,14,24H,4-5,9,11-13H2,1-2H3
• InChIKey: JVWHTYYTCYEDGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.523037
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5627519
• LogD (pH = 7.4): 0.3221262
• Log P: 0.5403024
• Molar Refractivity: 96.3353 cm^3
• Polarizability: 36.58678 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: 0.55
• LOG S: -2.17
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5