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

• ChemBase ID: 838543
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C(=O)(c1c(nccc1)O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: O=C(c1cccnc1O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H22N4O2/c23-17-15(2-1-7-20-17)18(24)21-9-5-14(6-10-21)16-19-8-11-22(16)12-13-3-4-13/h1-2,7-8,11,13-14H,3-6,9-10,12H2,(H,20,23)
• InChIKey: YVHKCPQWKCDZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5926245
• LogD (pH = 7.4): 2.2414598
• Log P: 2.2730083
• Molar Refractivity: 91.0977 cm^3
• Polarizability: 34.33398 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.32
• LOG S: -2.62
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4