N-cyclopropyl-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]pyridine-4-carboxamide

• ChemBase ID: 788761
• Molecular Formular: C20H23FN4O
• Molecular Mass: 354.4212232
• Monoisotopic Mass: 354.1855896
• SMILES: c1(N2CCN(c3ccc(cc3)F)CCC2)cc(C(=O)NC2CC2)ccn1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H23FN4O/c21-16-2-6-18(7-3-16)24-10-1-11-25(13-12-24)19-14-15(8-9-22-19)20(26)23-17-4-5-17/h2-3,6-9,14,17H,1,4-5,10-13H2,(H,23,26)
• InChIKey: IXLMHULBKSXSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]pyridine-4-carboxamide
• Synonyms: N-cyclopropyl-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.411517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8653607
• LogD (pH = 7.4): 2.93787
• Log P: 2.938857
• Molar Refractivity: 101.4599 cm^3
• Polarizability: 37.08071 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.23
• LOG S: -3.29
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4