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

• ChemBase ID: 615150
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: c1(N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)c(C(=O)NC)cccn1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O/c1-16(2)20-15-27(21-19(22(28)24-3)6-4-11-25-21)13-5-12-26(20)14-17-7-9-18(23)10-8-17/h4,6-11,16,20H,5,12-15H2,1-3H3,(H,24,28)
• InChIKey: OYZMIPOZMVEPTM-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-3-carboxamide
• IUPAC Traditional name: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-N-methylpyridine-3-carboxamide
• Synonyms: 2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.108393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5095284
• LogD (pH = 7.4): 2.193966
• Log P: 3.6107159
• Molar Refractivity: 111.7772 cm^3
• Polarizability: 41.859917 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: 3.17
• LOG S: -4.71
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5