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3-[(3R,4S)-1-(3,5-difluoropyridine-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

ChemBase ID: 510209
Molecular Formular: C19H28F2N4O2
Molecular Mass: 382.4480264
Monoisotopic Mass: 382.2180326
SMILES and InChIs

SMILES:
c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)ncc(cc1F)F
Canonical SMILES:
OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ncc(cc1F)F
InChI:
InChI=1S/C19H28F2N4O2/c1-23-6-8-24(9-7-23)17-4-5-25(13-14(17)3-2-10-26)19(27)18-16(21)11-15(20)12-22-18/h11-12,14,17,26H,2-10,13H2,1H3/t14-,17+/m1/s1
InChIKey:
QGIRRCDZGNCPHD-PBHICJAKSA-N

Cite this record

CBID:510209 http://www.chembase.cn/molecule-510209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3R,4S)-1-(3,5-difluoropyridine-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
IUPAC Traditional name
3-[(3R,4S)-1-(3,5-difluoropyridine-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
Synonyms
3-[(3R*,4S*)-1-[(3,5-difluoropyridin-2-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-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 16.78565  H Acceptors
H Donor LogD (pH = 5.5) -2.5624428 
LogD (pH = 7.4) -0.88839644  Log P 0.530528 
Molar Refractivity 99.882 cm3 Polarizability 37.841064 Å3
Polar Surface Area 59.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.36  LOG S -2.14 
Polar Surface Area 59.91 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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