3-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)pyridin-2-ol

• ChemBase ID: 701585
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: C(=O)(c1c(nccc1)O)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1cccnc1O)C
• InChI: InChI=1S/C19H27N5O2/c1-22(2)10-4-11-23-14-9-20-17(23)15-6-12-24(13-7-15)19(26)16-5-3-8-21-18(16)25/h3,5,8-9,14-15H,4,6-7,10-13H2,1-2H3,(H,21,25)
• InChIKey: PGXABXAKYOPKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)pyridin-2-ol
• IUPAC Traditional name: 3-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)pyridin-2-ol
• Synonyms: 3-[(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1769
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5229812
• LogD (pH = 7.4): -0.6859896
• Log P: 1.1365077
• Molar Refractivity: 102.0402 cm^3
• Polarizability: 38.422714 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.85
• LOG S: -2.39
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6