2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-N-methylpyridine-4-carboxamide

• ChemBase ID: 439433
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: N1(C(CN(c2cc(C(=O)NC)ccn2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O/c1-16(2)20-15-27(21-13-18(9-10-25-21)22(28)24-3)12-4-11-26(20)14-17-5-7-19(23)8-6-17/h5-10,13,16,20H,4,11-12,14-15H2,1-3H3,(H,24,28)
• InChIKey: SXCOUWSXJJDVRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-N-methylpyridine-4-carboxamide
• IUPAC Traditional name: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-N-methylpyridine-4-carboxamide
• Synonyms: 2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-N-methylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47880262
• LogD (pH = 7.4): 2.133464
• Log P: 3.6107159
• Molar Refractivity: 111.7772 cm^3
• Polarizability: 41.858418 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.14
• LOG S: -2.98
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5