2,2-diphenyl-1-{4-[1-(propan-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}ethan-1-ol

• ChemBase ID: 736189
• Molecular Formular: C31H38N2O2
• Molecular Mass: 470.64562
• Monoisotopic Mass: 470.29332847
• SMILES: N1(Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O)C
• InChI: InChI=1S/C31H38N2O2/c1-23(2)32-17-15-28(16-18-32)33-19-20-35-29-14-13-26(21-27(29)22-33)31(34)30(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,21,23,28,30-31,34H,15-20,22H2,1-2H3
• InChIKey: JDWGVWGJOVKQBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diphenyl-1-{4-[1-(propan-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}ethan-1-ol
• IUPAC Traditional name: 1-[4-(1-isopropylpiperidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2,2-diphenylethanol
• Synonyms: 1-[4-(1-isopropyl-4-piperidinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2,2-diphenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0131645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8206084
• LogD (pH = 7.4): 2.9393604
• Log P: 5.189964
• Molar Refractivity: 144.1337 cm^3
• Polarizability: 56.323135 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.84
• LOG S: -4.82
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5