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

• ChemBase ID: 624868
• Molecular Formular: C27H30N2O3S
• Molecular Mass: 462.6037
• Monoisotopic Mass: 462.19771383
• SMILES: N1(CC(=O)N2CCC(C(c3sccc3)O)CC2)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)C(=O)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C27H30N2O3S/c30-26(29-14-12-21(13-15-29)27(31)25-11-6-16-33-25)19-28-17-22-9-4-5-10-23(22)32-24(18-28)20-7-2-1-3-8-20/h1-11,16,21,24,27,31H,12-15,17-19H2
• InChIKey: SGAXLGXOQSTITL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• Synonyms: {1-[(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-4-piperidinyl}(2-thienyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2834306
• LogD (pH = 7.4): 3.7599254
• Log P: 3.9638612
• Molar Refractivity: 130.7929 cm^3
• Polarizability: 50.986732 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.94
• LOG S: -5.23
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5