4-(2-phenylethyl)-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 438509
• Molecular Formular: C28H33N3O2
• Molecular Mass: 443.58052
• Monoisotopic Mass: 443.25727731
• SMILES: c12c(OCCN(C1)CCc1ccccc1)ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: c1ccc(cc1)CCN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C28H33N3O2/c1-2-5-23(6-3-1)10-14-31-17-18-32-28-9-8-24(19-25(28)22-31)21-30-15-11-26(12-16-30)33-27-7-4-13-29-20-27/h1-9,13,19-20,26H,10-12,14-18,21-22H2
• InChIKey: ZZPGCMQMENICCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethyl)-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(2-phenylethyl)-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(2-phenylethyl)-7-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0847788
• LogD (pH = 7.4): 2.3567834
• Log P: 3.9745162
• Molar Refractivity: 132.8325 cm^3
• Polarizability: 51.773186 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.83
• LOG S: -3.77
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 7