N-(6-chloropyridin-3-yl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 792570
• Molecular Formular: C16H18ClN5O
• Molecular Mass: 331.80002
• Monoisotopic Mass: 331.1199879
• SMILES: C(=O)(N1CCC(c2nc(ncc2)C)CC1)Nc1cnc(Cl)cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccnc(n1)C)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C16H18ClN5O/c1-11-18-7-4-14(20-11)12-5-8-22(9-6-12)16(23)21-13-2-3-15(17)19-10-13/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,21,23)
• InChIKey: WWWIDQURWOJPFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-chloropyridin-3-yl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(6-chloropyridin-3-yl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
• Synonyms: N-(6-chloropyridin-3-yl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.119946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1278028
• LogD (pH = 7.4): 2.1280994
• Log P: 2.1281111
• Molar Refractivity: 90.7767 cm^3
• Polarizability: 33.614967 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -2.64
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 2