1-(1-benzoxepine-4-carbonyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 553895
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)C2=Cc3c(OC=C2)cccc3)CC1
• Canonical SMILES: O=C(C1=Cc2ccccc2OC=C1)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C22H25N3O2/c1-16(2)25-13-10-23-21(25)17-7-11-24(12-8-17)22(26)19-9-14-27-20-6-4-3-5-18(20)15-19/h3-6,9-10,13-17H,7-8,11-12H2,1-2H3
• InChIKey: VFJYLVYVUJATSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzoxepine-4-carbonyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(1-benzoxepine-4-carbonyl)-4-(1-isopropylimidazol-2-yl)piperidine
• Synonyms: 1-(1-benzoxepin-4-ylcarbonyl)-4-(1-isopropyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1552439
• LogD (pH = 7.4): 2.7951117
• Log P: 2.824177
• Molar Refractivity: 107.1131 cm^3
• Polarizability: 40.609646 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.21
• LOG S: -3.74
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3