1-[4-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2,2-diphenylethan-1-ol

• ChemBase ID: 666771
• Molecular Formular: C29H34N2O2
• Molecular Mass: 442.59246
• Monoisotopic Mass: 442.26202834
• SMILES: N1(Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C29H34N2O2/c1-30-16-14-26(15-17-30)31-18-19-33-27-13-12-24(20-25(27)21-31)29(32)28(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,20,26,28-29,32H,14-19,21H2,1H3
• InChIKey: GQVZRROVNCUSAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2,2-diphenylethan-1-ol
• IUPAC Traditional name: 1-[4-(1-methylpiperidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2,2-diphenylethanol
• Synonyms: 1-[4-(1-methyl-4-piperidinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2,2-diphenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.013153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12184256
• LogD (pH = 7.4): 2.599039
• Log P: 4.416581
• Molar Refractivity: 134.9663 cm^3
• Polarizability: 52.630627 Å^3
• Polar Surface Area: 35.94 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: 4.01
• LOG S: -4.11
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5