N-(6-chloro-2-methylpyridin-3-yl)-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide

• ChemBase ID: 753261
• Molecular Formular: C18H21ClN4O2
• Molecular Mass: 360.83794
• Monoisotopic Mass: 360.13530361
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)Nc1c(nc(cc1)Cl)C
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)Nc1ccc(nc1C)Cl
• InChI: InChI=1S/C18H21ClN4O2/c1-12-14(5-6-16(19)21-12)22-18(25)23-10-7-13(8-11-23)17(24)15-4-2-3-9-20-15/h2-6,9,13,17,24H,7-8,10-11H2,1H3,(H,22,25)
• InChIKey: FROXBCKXLJDICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-chloro-2-methylpyridin-3-yl)-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(6-chloro-2-methylpyridin-3-yl)-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide
• Synonyms: N-(6-chloro-2-methylpyridin-3-yl)-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.273534
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5921897
• LogD (pH = 7.4): 1.6409053
• Log P: 1.6415716
• Molar Refractivity: 97.9129 cm^3
• Polarizability: 36.95983 Å^3
• Polar Surface Area: 78.35 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: 1.4
• LOG S: -1.73
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3