N3-cycloheptyl-1-cyclopropyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 776676
• Molecular Formular: C29H37N3O4
• Molecular Mass: 491.62178
• Monoisotopic Mass: 491.27840668
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1(c2ccccc2)CCOCC1)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C29H37N3O4/c33-26-24(27(34)30-20-29(14-16-36-17-15-29)21-8-4-3-5-9-21)18-32(23-12-13-23)19-25(26)28(35)31-22-10-6-1-2-7-11-22/h3-5,8-9,18-19,22-23H,1-2,6-7,10-17,20H2,(H,30,34)(H,31,35)
• InChIKey: UZWMIQALYSNJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cycloheptyl-1-cyclopropyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cycloheptyl-1-cyclopropyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]pyridine-3,5-dicarboxamide
• Synonyms: N-cycloheptyl-1-cyclopropyl-4-oxo-N'-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866401
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3077474
• LogD (pH = 7.4): 3.307748
• Log P: 3.307748
• Molar Refractivity: 139.1105 cm^3
• Polarizability: 53.60743 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -6.86
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 7