1-[(4-fluorophenyl)methyl]-4-(6-methylpyridine-3-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 499235
• Molecular Formular: C22H28FN3O
• Molecular Mass: 369.4756232
• Monoisotopic Mass: 369.22164075
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C22H28FN3O/c1-16(2)21-15-26(22(27)19-8-5-17(3)24-13-19)12-4-11-25(21)14-18-6-9-20(23)10-7-18/h5-10,13,16,21H,4,11-12,14-15H2,1-3H3
• InChIKey: KMEBPTFJWXIEKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-(6-methylpyridine-3-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-(6-methylpyridine-3-carbonyl)-1,4-diazepane
• Synonyms: 1-(4-fluorobenzyl)-2-isopropyl-4-[(6-methylpyridin-3-yl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7624551
• LogD (pH = 7.4): 2.5458179
• Log P: 3.2632606
• Molar Refractivity: 106.5233 cm^3
• Polarizability: 40.64014 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -4.4
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4