3-phenyl-N-{4-[4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)piperidin-1-yl]phenyl}propanamide

• ChemBase ID: 391390
• Molecular Formular: C29H33N3O2
• Molecular Mass: 455.59122
• Monoisotopic Mass: 455.25727731
• SMILES: N1(Cc2c(OCC1)cccc2)C1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)N1CCOc2c(C1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C29H33N3O2/c33-29(15-10-23-6-2-1-3-7-23)30-25-11-13-26(14-12-25)31-18-16-27(17-19-31)32-20-21-34-28-9-5-4-8-24(28)22-32/h1-9,11-14,27H,10,15-22H2,(H,30,33)
• InChIKey: GYQHDLIDXKQWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-{4-[4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)piperidin-1-yl]phenyl}propanamide
• IUPAC Traditional name: N-{4-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidin-1-yl]phenyl}-3-phenylpropanamide
• Synonyms: N-{4-[4-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-1-piperidinyl]phenyl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7780905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1541553
• LogD (pH = 7.4): 3.9110281
• Log P: 5.0199914
• Molar Refractivity: 139.2304 cm^3
• Polarizability: 52.87952 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.96
• LOG S: -6.69
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6