N-cycloheptyl-4-oxo-1-(propan-2-yl)-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 396794
• Molecular Formular: C27H37N5O3
• Molecular Mass: 479.61438
• Monoisotopic Mass: 479.28964007
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC1CCCCCC1)C(=O)N1CCN(Cc2ccncc2)CC1
• Canonical SMILES: CC(n1cc(C(=O)N2CCN(CC2)Cc2ccncc2)c(=O)c(c1)C(=O)NC1CCCCCC1)C
• InChI: InChI=1S/C27H37N5O3/c1-20(2)32-18-23(26(34)29-22-7-5-3-4-6-8-22)25(33)24(19-32)27(35)31-15-13-30(14-16-31)17-21-9-11-28-12-10-21/h9-12,18-20,22H,3-8,13-17H2,1-2H3,(H,29,34)
• InChIKey: YJOIMEDHNJFFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-4-oxo-1-(propan-2-yl)-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cycloheptyl-1-isopropyl-4-oxo-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
• Synonyms: N-cycloheptyl-1-isopropyl-4-oxo-5-{[4-(4-pyridinylmethyl)-1-piperazinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.281868
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7477218
• LogD (pH = 7.4): 2.2474692
• Log P: 2.259571
• Molar Refractivity: 136.6826 cm^3
• Polarizability: 52.42786 Å^3
• Polar Surface Area: 85.85 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: 1.4
• LOG S: -4.49
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 5