4-[4-(piperidin-1-ylmethyl)benzoyl]-1,4-oxazepane

• ChemBase ID: 826089
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C(=O)(N1CCCOCC1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1CCOCCC1
• InChI: InChI=1S/C18H26N2O2/c21-18(20-11-4-13-22-14-12-20)17-7-5-16(6-8-17)15-19-9-2-1-3-10-19/h5-8H,1-4,9-15H2
• InChIKey: HDBVUDLWMOUWEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(piperidin-1-ylmethyl)benzoyl]-1,4-oxazepane
• IUPAC Traditional name: 4-[4-(piperidin-1-ylmethyl)benzoyl]-1,4-oxazepane
• Synonyms: 4-[4-(1-piperidinylmethyl)benzoyl]-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2674893
• LogD (pH = 7.4): 0.3510476
• Log P: 1.9044604
• Molar Refractivity: 89.5544 cm^3
• Polarizability: 34.17243 Å^3
• Polar Surface Area: 32.78 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: 0.82
• LOG S: -2.11
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3