N-(2-chloropyridin-3-yl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide

• ChemBase ID: 786108
• Molecular Formular: C16H20ClN5O2
• Molecular Mass: 349.8153
• Monoisotopic Mass: 349.13055259
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)Nc2c(nccc2)Cl)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)Nc1cccnc1Cl
• InChI: InChI=1S/C16H20ClN5O2/c1-21-10-7-19-15(21)13(23)11-4-8-22(9-5-11)16(24)20-12-3-2-6-18-14(12)17/h2-3,6-7,10-11,13,23H,4-5,8-9H2,1H3,(H,20,24)
• InChIKey: ILYFNBBSSRYSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloropyridin-3-yl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-chloropyridin-3-yl)-4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
• Synonyms: N-(2-chloropyridin-3-yl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.271427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46187773
• LogD (pH = 7.4): 0.81668985
• Log P: 0.82477444
• Molar Refractivity: 93.179 cm^3
• Polarizability: 34.72527 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.3
• LOG S: -3.32
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 3