7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 634473
• Molecular Formular: C27H32N2O2S
• Molecular Mass: 448.62018
• Monoisotopic Mass: 448.21844927
• SMILES: c12CN(Cc3sccc3)CCOc1ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: c1ccc(cc1)COC1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cccs1
• InChI: InChI=1S/C27H32N2O2S/c1-2-5-22(6-3-1)21-31-25-10-12-28(13-11-25)18-23-8-9-27-24(17-23)19-29(14-15-30-27)20-26-7-4-16-32-26/h1-9,16-17,25H,10-15,18-21H2
• InChIKey: QDDINGRNMOPGTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-(2-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24854116
• LogD (pH = 7.4): 3.5122545
• Log P: 4.849857
• Molar Refractivity: 132.2282 cm^3
• Polarizability: 51.38991 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.0
• LOG S: -4.22
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7