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

• ChemBase ID: 682551
• Molecular Formular: C27H35N3O2
• Molecular Mass: 433.5857
• Monoisotopic Mass: 433.27292738
• SMILES: c12CN(CC3CC=CCC3)CCOc1ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: C1=CCC(CC1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C27H35N3O2/c1-2-5-22(6-3-1)19-30-15-16-31-27-9-8-23(17-24(27)21-30)20-29-13-10-25(11-14-29)32-26-7-4-12-28-18-26/h1-2,4,7-9,12,17-18,22,25H,3,5-6,10-11,13-16,19-21H2
• InChIKey: VWSTVECHMRPDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohex-3-en-1-ylmethyl)-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(cyclohex-3-en-1-ylmethyl)-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(3-cyclohexen-1-ylmethyl)-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): -1.6057246
• LogD (pH = 7.4): 1.7418964
• Log P: 3.7137434
• Molar Refractivity: 130.3265 cm^3
• Polarizability: 50.48306 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.9
• LOG S: -3.54
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 6