1-(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 317175
• Molecular Formular: C26H29N3O3S
• Molecular Mass: 463.59176
• Monoisotopic Mass: 463.1929628
• SMILES: N1(C(=O)Cc2sccc2)Cc2c(OCC1)ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1)Cc1cccs1
• InChI: InChI=1S/C26H29N3O3S/c30-26(16-24-4-2-14-33-24)29-12-13-31-25-6-5-20(15-21(25)19-29)18-28-10-7-22(8-11-28)32-23-3-1-9-27-17-23/h1-6,9,14-15,17,22H,7-8,10-13,16,18-19H2
• InChIKey: JRPVABMGFABXJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4326005
• LogD (pH = 7.4): 2.2365491
• Log P: 2.9354975
• Molar Refractivity: 129.3479 cm^3
• Polarizability: 50.149906 Å^3
• Polar Surface Area: 54.9 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: 4.49
• LOG S: -3.78
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6