7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-4-(thiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 317346
• Molecular Formular: C26H27N3O3S
• Molecular Mass: 461.57588
• Monoisotopic Mass: 461.17731274
• SMILES: N1(C(=O)c2sccc2)Cc2c(OCC1)ccc(c2)CN1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cccs1
• InChI: InChI=1S/C26H27N3O3S/c30-25(20-4-1-9-27-15-20)21-5-2-10-28(17-21)16-19-7-8-23-22(14-19)18-29(11-12-32-23)26(31)24-6-3-13-33-24/h1,3-4,6-9,13-15,21H,2,5,10-12,16-18H2
• InChIKey: JQTQXGWAJMYOQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-4-(thiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}-4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 3-pyridinyl(1-{[4-(2-thienylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.948481
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.047258
• LogD (pH = 7.4): 2.7710326
• Log P: 3.286378
• Molar Refractivity: 129.3573 cm^3
• Polarizability: 49.329784 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.47
• LOG S: -3.2
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5