1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 580534
• Molecular Formular: C19H23ClFN3O
• Molecular Mass: 363.8568232
• Monoisotopic Mass: 363.15136827
• SMILES: c1(c(cc(cc1Cl)CN1CCN(Cc2ccncc2)CCC1)F)OC
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H23ClFN3O/c1-25-19-17(20)11-16(12-18(19)21)14-24-8-2-7-23(9-10-24)13-15-3-5-22-6-4-15/h3-6,11-12H,2,7-10,13-14H2,1H3
• InChIKey: LSCAGJQAFJHOQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-(3-chloro-5-fluoro-4-methoxybenzyl)-4-(4-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.036250725
• LogD (pH = 7.4): 1.7966193
• Log P: 2.917598
• Molar Refractivity: 99.4563 cm^3
• Polarizability: 38.29804 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.68
• LOG S: -0.98
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5