4-{1-[4-(3-methoxyphenyl)phenyl]piperidin-4-yl}-1,4-oxazepane

• ChemBase ID: 613245
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: N1(c2ccc(c3cc(OC)ccc3)cc2)CCC(N2CCCOCC2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)N1CCC(CC1)N1CCOCCC1
• InChI: InChI=1S/C23H30N2O2/c1-26-23-5-2-4-20(18-23)19-6-8-21(9-7-19)25-13-10-22(11-14-25)24-12-3-16-27-17-15-24/h2,4-9,18,22H,3,10-17H2,1H3
• InChIKey: ZFILSWVIEIXSSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[4-(3-methoxyphenyl)phenyl]piperidin-4-yl}-1,4-oxazepane
• IUPAC Traditional name: 4-{1-[4-(3-methoxyphenyl)phenyl]piperidin-4-yl}-1,4-oxazepane
• Synonyms: 4-[1-(3'-methoxy-4-biphenylyl)-4-piperidinyl]-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.16893245
• LogD (pH = 7.4): 1.6937066
• Log P: 3.439109
• Molar Refractivity: 111.477 cm^3
• Polarizability: 44.16023 Å^3
• Polar Surface Area: 24.94 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: 4.05
• LOG S: -4.32
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 4