4-(2-methoxyethoxy)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine

• ChemBase ID: 794364
• Molecular Formular: C19H29NO3
• Molecular Mass: 319.43846
• Monoisotopic Mass: 319.21474379
• SMILES: N1(CC2Cc3c(OCC2)cccc3)CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H29NO3/c1-21-12-13-22-18-6-9-20(10-7-18)15-16-8-11-23-19-5-3-2-4-17(19)14-16/h2-5,16,18H,6-15H2,1H3
• InChIKey: HLSKTQKLLWZFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethoxy)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
• IUPAC Traditional name: 4-(2-methoxyethoxy)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
• Synonyms: 4-(2-methoxyethoxy)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1184955
• LogD (pH = 7.4): 0.062386803
• Log P: 2.2958517
• Molar Refractivity: 92.6789 cm^3
• Polarizability: 36.321194 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.92
• LOG S: -3.02
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6