1-[(3-{[1-(furan-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-methyl-1,4-diazepane

• ChemBase ID: 533445
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: C(=O)(c1cocc1)N1CCC(Oc2cc(CN3CCN(CCC3)C)ccc2)CC1
• Canonical SMILES: CN1CCCN(CC1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C23H31N3O3/c1-24-9-3-10-25(14-13-24)17-19-4-2-5-22(16-19)29-21-6-11-26(12-7-21)23(27)20-8-15-28-18-20/h2,4-5,8,15-16,18,21H,3,6-7,9-14,17H2,1H3
• InChIKey: QJWYMITXETZYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-{[1-(furan-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-[(3-{[1-(furan-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-methyl-1,4-diazepane
• Synonyms: 1-(3-{[1-(3-furoyl)-4-piperidinyl]oxy}benzyl)-4-methyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5214726
• LogD (pH = 7.4): 0.04958779
• Log P: 1.912171
• Molar Refractivity: 114.8856 cm^3
• Polarizability: 43.98939 Å^3
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.97
• LOG S: -1.58
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 5