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

• ChemBase ID: 468924
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: c12CN(Cc3cc(cc(c3)OC)OC)CCOc1ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: COc1cc(CN2CCOc3c(C2)cc(cc3)CN2CCC(CC2)Oc2cccnc2)cc(c1)OC
• InChI: InChI=1S/C29H35N3O4/c1-33-27-15-23(16-28(17-27)34-2)20-32-12-13-35-29-6-5-22(14-24(29)21-32)19-31-10-7-25(8-11-31)36-26-4-3-9-30-18-26/h3-6,9,14-18,25H,7-8,10-13,19-21H2,1-2H3
• InChIKey: KIXLDEADQHDBKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.31606925
• LogD (pH = 7.4): 2.5831997
• Log P: 3.3705125
• Molar Refractivity: 141.0039 cm^3
• Polarizability: 55.01078 Å^3
• Polar Surface Area: 56.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.51
• LOG S: -2.97
• Polar Surface Area: 56.29 Å^2
• Rotatable Bonds: 6