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4-[(2S)-piperidine-2-carbonyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

ChemBase ID: 865634
Molecular Formular: C20H23N3O3
Molecular Mass: 353.41492
Monoisotopic Mass: 353.17394161
SMILES and InChIs

SMILES:
N1(C(=O)[C@H]2NCCCC2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
Canonical SMILES:
O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)[C@@H]1CCCCN1
InChI:
InChI=1S/C20H23N3O3/c24-18-11-15(14-4-3-6-21-12-14)10-16-13-23(8-9-26-19(16)18)20(25)17-5-1-2-7-22-17/h3-4,6,10-12,17,22,24H,1-2,5,7-9,13H2/t17-/m0/s1
InChIKey:
ZYCCVOXGUBPXFY-KRWDZBQOSA-N

Cite this record

CBID:865634 http://www.chembase.cn/molecule-865634.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2S)-piperidine-2-carbonyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
IUPAC Traditional name
4-[(2S)-piperidine-2-carbonyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
Synonyms
4-[(2S)-piperidin-2-ylcarbonyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.678826  H Acceptors
H Donor LogD (pH = 5.5) -1.5573387 
LogD (pH = 7.4) 0.013781972  Log P 1.1691272 
Molar Refractivity 98.3479 cm3 Polarizability 39.50401 Å3
Polar Surface Area 74.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.97  LOG S -2.6 
Polar Surface Area 74.69 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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