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1-(1-{1-[4-(propylamino)benzoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

ChemBase ID: 450122
Molecular Formular: C19H27N5O2
Molecular Mass: 357.44998
Monoisotopic Mass: 357.21647513
SMILES and InChIs

SMILES:
n1nc(cn1C1CCN(C(=O)c2ccc(NCCC)cc2)CC1)C(O)C
Canonical SMILES:
CCCNc1ccc(cc1)C(=O)N1CCC(CC1)n1nnc(c1)C(O)C
InChI:
InChI=1S/C19H27N5O2/c1-3-10-20-16-6-4-15(5-7-16)19(26)23-11-8-17(9-12-23)24-13-18(14(2)25)21-22-24/h4-7,13-14,17,20,25H,3,8-12H2,1-2H3
InChIKey:
AAYKJSNAWIYTSK-UHFFFAOYSA-N

Cite this record

CBID:450122 http://www.chembase.cn/molecule-450122.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-{1-[4-(propylamino)benzoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
IUPAC Traditional name
1-(1-{1-[4-(propylamino)benzoyl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
Synonyms
1-(1-{1-[4-(propylamino)benzoyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol

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)
Acid pKa 13.81668  H Acceptors
H Donor LogD (pH = 5.5) 1.3517076 
LogD (pH = 7.4) 1.3629543  Log P 1.3630998 
Molar Refractivity 113.9652 cm3 Polarizability 38.139637 Å3
Polar Surface Area 83.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.33  LOG S -3.4 
Polar Surface Area 83.28 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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