N3-benzyl-N5-cycloheptyl-N3-(2-hydroxyethyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 585562
• Molecular Formular: C26H35N3O4
• Molecular Mass: 453.5738
• Monoisotopic Mass: 453.26275662
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC1CCCCCC1)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C26H35N3O4/c1-19(2)29-17-22(25(32)27-21-12-8-3-4-9-13-21)24(31)23(18-29)26(33)28(14-15-30)16-20-10-6-5-7-11-20/h5-7,10-11,17-19,21,30H,3-4,8-9,12-16H2,1-2H3,(H,27,32)
• InChIKey: IFBXYYZFRXZWGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-benzyl-N5-cycloheptyl-N3-(2-hydroxyethyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-benzyl-N5-cycloheptyl-N3-(2-hydroxyethyl)-1-isopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-benzyl-N'-cycloheptyl-N-(2-hydroxyethyl)-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.07515
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9400213
• LogD (pH = 7.4): 2.940022
• Log P: 2.940022
• Molar Refractivity: 129.0817 cm^3
• Polarizability: 49.466267 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -6.04
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 7