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1-(2H-1,3-benzodioxole-5-carbonyl)-N-(3,4-difluorophenyl)piperidin-3-amine

ChemBase ID: 360218
Molecular Formular: C19H18F2N2O3
Molecular Mass: 360.3546264
Monoisotopic Mass: 360.12854889
SMILES and InChIs

SMILES:
N1(C(=O)c2cc3c(OCO3)cc2)CC(Nc2cc(c(cc2)F)F)CCC1
Canonical SMILES:
O=C(c1ccc2c(c1)OCO2)N1CCCC(C1)Nc1ccc(c(c1)F)F
InChI:
InChI=1S/C19H18F2N2O3/c20-15-5-4-13(9-16(15)21)22-14-2-1-7-23(10-14)19(24)12-3-6-17-18(8-12)26-11-25-17/h3-6,8-9,14,22H,1-2,7,10-11H2
InChIKey:
HYMBHKDCHAQBSP-UHFFFAOYSA-N

Cite this record

CBID:360218 http://www.chembase.cn/molecule-360218.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2H-1,3-benzodioxole-5-carbonyl)-N-(3,4-difluorophenyl)piperidin-3-amine
IUPAC Traditional name
1-(2H-1,3-benzodioxole-5-carbonyl)-N-(3,4-difluorophenyl)piperidin-3-amine
Synonyms
1-(1,3-benzodioxol-5-ylcarbonyl)-N-(3,4-difluorophenyl)-3-piperidinamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.90729  LogD (pH = 7.4) 2.9197776 
Log P 2.919939  Molar Refractivity 92.6235 cm3
Polarizability 34.27518 Å3 Polar Surface Area 50.8 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.43  LOG S -4.39 
Polar Surface Area 50.8 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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