{4-[1-(2-phenylethyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(pyridin-3-yl)methanol

• ChemBase ID: 350488
• Molecular Formular: C28H33N3O2
• Molecular Mass: 443.58052
• Monoisotopic Mass: 443.25727731
• SMILES: N1(Cc2cc(C(c3cnccc3)O)ccc2OCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)C1CCN(CC1)CCc1ccccc1)c1cccnc1
• InChI: InChI=1S/C28H33N3O2/c32-28(24-7-4-13-29-20-24)23-8-9-27-25(19-23)21-31(17-18-33-27)26-11-15-30(16-12-26)14-10-22-5-2-1-3-6-22/h1-9,13,19-20,26,28,32H,10-12,14-18,21H2
• InChIKey: YPPKXLHLTXKWAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[1-(2-phenylethyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(pyridin-3-yl)methanol
• IUPAC Traditional name: {4-[1-(2-phenylethyl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}(pyridin-3-yl)methanol
• Synonyms: {4-[1-(2-phenylethyl)-4-piperidinyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(3-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4906845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0260835
• LogD (pH = 7.4): 1.3404291
• Log P: 3.424605
• Molar Refractivity: 132.8554 cm^3
• Polarizability: 51.70396 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.67
• LOG S: -4.03
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6