7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-[1-(2-phenylethyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 341178
• Molecular Formular: C29H41N3O2
• Molecular Mass: 463.65474
• Monoisotopic Mass: 463.31987757
• SMILES: N1(Cc2c(OCC1)ccc(c2)CN1C[C@@H](O[C@@H](C1)C)C)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1ccc2c(c1)CN(CCO2)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C29H41N3O2/c1-23-19-31(20-24(2)34-23)21-26-8-9-29-27(18-26)22-32(16-17-33-29)28-11-14-30(15-12-28)13-10-25-6-4-3-5-7-25/h3-9,18,23-24,28H,10-17,19-22H2,1-2H3/t23-,24+
• InChIKey: KPYWLVYGAMUKDW-PSWAGMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-[1-(2-phenylethyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-[1-(2-phenylethyl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-4-[1-(2-phenylethyl)-4-piperidinyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6976308
• LogD (pH = 7.4): 1.8887858
• Log P: 4.181433
• Molar Refractivity: 140.3684 cm^3
• Polarizability: 54.944622 Å^3
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.64
• LOG S: -3.12
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 6